go

FM Cho: S. Korea-US Alliance Will Grow Stronger under Incoming Trump Gov’t

[Politics] :
Foreign Minister Cho Tae-yul said he is confident that the South Korea-U.S. alliance will continue to grow stronger under the incoming Donald Trump administration. At a press conference on Tuesday, Cho said President-elect Trump’s foreign policy, which prioritizes U.S. allies’ expanded role and ...

[more...]




go

Kim Young-gun Wins South Korea's Sixth Gold at Paris Paralympics

[Sports] :
Kim Young-gun won the gold medal in men's table tennis at the Paris Paralympics, bringing the sixth gold to South Korea. Kim, ranked second in the world, grabbed the gold on Saturday after beating top-ranked Wanchai Chaiwut of Thailand three to two in the final of the men's singles MS4 event at ...

[more...]




go

Gov't to Announce Interim Results from Audit into KFA, Nat'l Team Head Coach Appointment

[Sports] :
The government is expected to announce next Wednesday interim results from an audit into the Korea Football Association's(KFA) appointment of Hong Myung-bo as head coach of the men's national team. Yu In-chon, minister of culture, sports and tourism, told the parliamentary culture and sports ...

[more...]




go

Golfer An Byeong-hun Wins Genesis Championship After All-Korean Playoff

[Sports] :
South Korean golfer An Byeong-hun claimed his first DP World Tour victory in nine years, defeating compatriot Kim Joo-hyung on Sunday in a playoff on home soil.  At Jack Nicklaus Golf Club Korea in Incheon, during the final round of the 2024 Genesis Championship, An secured his second career win on the DP ...

[more...]




go

Gov’t Calls for Heavy Penalties for KFA Chief, Executives over Hong Myung-bo Appointment

[Sports] :
The sports ministry recommended on Tuesday that the Korea Football Association(KFA) take strong disciplinary action against its executives following an audit of the governing body. Following the monthslong audit, the ministry concluded that at least suspensions would be necessary for KFA President Chung ...

[more...]




go

Int'l Gov't-Civilian Meeting on Setting Rules for AI Military Use Opens in Seoul

[Science] :
An international high-level government-civilian meeting opened in Seoul on Monday for discussions on the principles and regulations for artificial intelligence(AI) application in the military. According to Seoul's foreign and defense ministries, this is the Second Summit on Responsible AI in the ...

[more...]




go

Gov't Holds Annual Silicon Valley Expo to Support S. Korean Firms in AI, Digital Sectors

[Science] :
The government held an annual conference and exhibition at Silicon Valley in the U.S. to give support to South Korean firms in the AI and digital sectors making inroads into the U.S. market. According to the ICT ministry on Saturday, the two-day K-Global@Silicon Valley 2024, marking its 13th year, ...

[more...]




go

Goldman Sachs: Trump Tariff Threat Looms Large

[International] :
The U.S. investment bank Goldman Sachs has projected higher tariffs as a result of Donald Trump’s U.S. election victory, not only for China but also for South Korea, Taiwan and other Asian countries. According to the U.S. broadcaster CBNC on Monday, Andrew Tilton, Goldman’s chief Asia-Pacific economist, ...

[more...]




go

Countries That Start With 'W' and How They Got Their Names

Ever wondered how many countries start with "W"? Well, spoiler alert: You won't need many fingers to count them.




go

Gov't Designates '2024 Hangeul Week' to Celebrate Creation of Korean Alphabet

[Culture] :
The government has designated the seven days from Friday to next Thursday as the "2024 Hangeul Week," on the occasion of the 578th Hangeul Day on October 9 to mark the creation of the Korean alphabet. According to the culture ministry on Monday, a number of cultural events that can help participants better ...

[more...]




go

Nobel Literature Prize Goes to S. Korean Han Kang for "Intense Poetic Prose"

[Culture] :
Anchor: South Korean author Han Kang has won the 2024 Nobel Prize in Literature. The Swedish Academy made the announcement Thursday, and Han became the second South Korean ever to win a Nobel Prize and the first to attain the honor in literature. Kim Bum-soo has more.   Report: South Korean writer Han ...

[more...]




go

Got a Cowlick? Hair Styling Doesn't Have to Be Impossible

It's the rare person indeed who is always pleased with how their hair looks. Most of us have to fight it a little bit (or a lot) to get it the way we want it. If you have a cowlick, hair management is even more of a struggle.




go

Actor Yoo Teo included in Gold House's 2024 A100 List

Actor Yoo Teo has been included in the 2024 version of Gold House's 'The A100' list.The list, announced every May, nominates 100 of the world's most impactful Asian Pacific leaders in American culture...

[more...]




go

Seventeen becomes UNESCO's first Goodwill Ambassador for Youth

Seventeen has become the 1st K-pop group to be appointed UNESCO's Goodwill Ambassador for Youth. It is also the first time UNESCO has designated a youth ambassador. Seventeen has been supporting the...

[more...]




go

G-Dragon Rumored to be Making Comeback


G-Dragon is rumored to be making a solo comeback this month. He was reportedly shooting a music video last week, with local media outlets speculating his comeback will take place in late...

[more...]




go

G-Dragon Writes Rrack for Babymonster's Upcoming Album


G-Dragon has helped write a song for Babymonster’s upcoming full-length album which will drop next month. The rookie girl group’s first full-length album “Drip” will drop...

[more...]




go

Golfer An Byeong-hun


The Genesis Championship 2024 ended after a nail-biting finish, coming down to an all-Korean playoff as An Byeong-hun and Kim Joo-hyung headed back to the 18th hole for a final showdown. With a...

[more...]




go

Ampers&One + Wonder Hours = Good Vibes!


We’re thrilled to welcome AMPERS&ONE back to our studio for the second time! Kamden, Brian, Kyrell, and Mackiah join us this week on Good Vibes Only to share their new songs from their...

[more...]




go

Say Goodbye to Hyerim-NVee Duo :( (for now!)


Saying goodbye is never easy! NVee joins DJ Hyerim for one last livestream session before she heads off on her well-deserved baby leave. Together, they chat about what K-pop idols do during their...

[more...]




go

Google Easter Eggs: Sweet Treats Hidden in Plain Sight

Google is home to a ton of super fun hidden Easter eggs you can check out right from your browser. Go ahead, try a couple. You won't be disappointed.




go

What Makes Virgo Men So Unique? Zodiac Insights

Explore Virgo men's traits, compatibility, and relationship dynamics. Learn what makes a Virgo man unique in love and if he's the right zodiac match for you.




go

Is Taurus and Virgo Compatibility a Perfect Match? Exploring Their Bond

Discover Taurus and Virgo compatibility in love, relationships, and friendship. Explore how these earth signs align in values, trust, and practical connections.




go

Is Virgo and Capricorn Compatibility Solid? Discover the Strengths and Challenges

s Virgo and Capricorn compatibility strong? Discover how these earth signs connect in love, friendship, and marriage with shared values, loyalty, and mutual support.




go

Data: 1 Out of 10 Couples Who Got Married in 2023 are Multicultural Couples

[Economy] :
One out of ten couples who tied the knot last year were from different cultures, as the number of multicultural marriages returned to pre-pandemic levels. According to Statistics Korea on Thursday, there were 20-thousand-431 multicultural couples in 2023, up 17-point-two percent from a year ...

[more...]




go

Gov’t, Businesses Discuss Response to Donald Trump’s Reelection

[Economy] :
Representatives of the government and the business community met to discuss former President Donald Trump’s reelection and how it might affect trade.  At a meeting presided over by Minister of Trade, Industry and Energy Ahn Duk-geun on Thursday, participants exchanged views on the likely impact of the ...

[more...]




go

Czech Delegation to Visit S. Korea for Final Contract Negotiations for Nuclear Deal

[Economy] :
A large delegation representing Czech power authorities will make a two-week visit to South Korea for working-level negotiations ahead of the conclusion of a final contract for the Czech nuclear power plant project.  Korea Hydro and Nuclear Power(KHNP), which was selected in July as the preferred bidder ...

[more...]




go

S. Koreans View Marriage, Childrearing More Favorably than 2 Years Ago

[Economy] :
South Koreans appear to hold more favorable views of marriage and childrearing than they did two years ago. According to Statistics Korea on Tuesday, 52-point-five percent of some 36-thousand people aged 13 and older polled in May said people should get married, up two-point-five percentage points from ...

[more...]




go

Sino-US Decoupling Forecast to Intensify, Preference for US Interests to Expand under Trump Gov't

[Economy] :
Sino-U.S. decoupling is forecast to intensify and preference for U.S. interests to expand under the incoming Donald Trump administration. This outlook was put forth Wednesday at a seminar hosted by the Korea International Trade Association(KITA). Kyung Hee University Professor Seo Jung-kun pointed to a ...

[more...]




go

Gov’t May Expand Scope of E-7 Visa to Address Labor Shortage in Shipbuilding

[Economy] :
Prime Minister Han Duck-soo says the government will consult with the justice ministry and consider expanding the scope of the E-7 visa for professional workers, if the shipbuilding industry deems it necessary.  Han made the remark during a news conference on Wednesday when asked how the government plans ...

[more...]




go

Government and policy - British Geological Survey

Government and policy  British Geological Survey




go

Government and agencies - British Geological Survey

Government and agencies  British Geological Survey





go

Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7

A detailed structural characterization of the δ1-MnZn9.7 phase is presented.




go

Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7

A detailed structural analysis of the Zn-rich δ1-MnZn9.7 phase using single-crystal X-ray diffraction is presented. The δ1 phase has been synthesized by the high-temperature synthetic route. The structure crystallizes in space group P63/mmc (Pearson symbol hP556) with unit-cell parameters: a = b = 12.9051 (2) Å and c = 57.640 (1) Å. The 556 atoms are distributed over 52 Wyckoff positions in the hexagonal unit cell: seven ordered Mn sites, 37 ordered Zn sites and eight positionally disordered Zn sites. The structure predominantly consists of Frank–Kasper polyhedra (endohedral icosahedra Zn12 and icosioctahedron Zn16) and four distinct types of glue Zn atoms. The structure comprises a 127-atom supercluster (Mn13Zn114), a 38-atom extended Pearce cluster (Mn3Zn35), a 46-atom L-tetrahedron (Mn4Zn42), a Friauf polyhedron (Zn17), a disordered icosahedral cluster (MnZn12) and four glue Zn atoms. Positionally disordered Zn sites around an Mn site can be visualized as the superimposition of three differently oriented Zn12 icosahedra.




go

Modelling dynamical 3D electron diffraction intensities. I. A scattering cluster algorithm

Three-dimensional electron diffraction (3D-ED) is a powerful technique for crystallographic characterization of nanometre-sized crystals that are too small for X-ray diffraction. For accurate crystal structure refinement, however, it is important that the Bragg diffracted intensities are treated dynamically. Bloch wave simulations are often used in 3D-ED, but can be computationally expensive for large unit cell crystals due to the large number of diffracted beams. Proposed here is an alternative method, the `scattering cluster algorithm' (SCA), that replaces the eigen-decomposition operation in Bloch waves with a simpler matrix multiplication. The underlying principle of SCA is that the intensity of a given Bragg reflection is largely determined by intensity transfer (i.e. `scattering') from a cluster of neighbouring diffracted beams. However, the penalty for using matrix multiplication is that the sample must be divided into a series of thin slices and the diffracted beams calculated iteratively, similar to the multislice approach. Therefore, SCA is more suitable for thin specimens. The accuracy and speed of SCA are demonstrated on tri-iso­propyl silane (TIPS) pentacene and rubrene, two exemplar organic materials with large unit cells.




go

Protocol using similarity score and improved shrink-wrap algorithm for better convergence of phase-retrieval calculation in X-ray diffraction imaging

In X-ray diffraction imaging (XDI), electron density maps of a targeted particle are reconstructed computationally from the diffraction pattern alone using phase-retrieval (PR) algorithms. However, the PR calculations sometimes fail to yield realistic electron density maps that approximate the structure of the particle. This occurs due to the absence of structure amplitudes at and near the zero-scattering angle and the presence of Poisson noise in weak diffraction patterns. Consequently, the PR calculation becomes a bottleneck for XDI structure analyses. Here, a protocol to efficiently yield realistic maps is proposed. The protocol is based on the empirical observation that realistic maps tend to yield low similarity scores, as suggested in our prior study [Sekiguchi et al. (2017), J. Synchrotron Rad. 24, 1024–1038]. Among independently and concurrently executed PR calculations, the protocol modifies all maps using the electron-density maps exhibiting low similarity scores. This approach, along with a new protocol for estimating particle shape, improved the probability of obtaining realistic maps for diffraction patterns from various aggregates of colloidal gold particles, as compared with PR calculations performed without the protocol. Consequently, the protocol has the potential to reduce computational costs in PR calculations and enable efficient XDI structure analysis of non-crystalline particles using synchrotron X-rays and X-ray free-electron laser pulses.




go

Optimization of synchrotron radiation parameters using swarm intelligence and evolutionary algorithms

Alignment of each optical element at a synchrotron beamline takes days, even weeks, for each experiment costing valuable beam time. Evolutionary algorithms (EAs), efficient heuristic search methods based on Darwinian evolution, can be utilized for multi-objective optimization problems in different application areas. In this study, the flux and spot size of a synchrotron beam are optimized for two different experimental setups including optical elements such as lenses and mirrors. Calculations were carried out with the X-ray Tracer beamline simulator using swarm intelligence (SI) algorithms and for comparison the same setups were optimized with EAs. The EAs and SI algorithms used in this study for two different experimental setups are the Genetic Algorithm (GA), Non-dominated Sorting Genetic Algorithm II (NSGA-II), Particle Swarm Optimization (PSO) and Artificial Bee Colony (ABC). While one of the algorithms optimizes the lens position, the other focuses on optimizing the focal distances of Kirkpatrick–Baez mirrors. First, mono-objective evolutionary algorithms were used and the spot size or flux values checked separately. After comparison of mono-objective algorithms, the multi-objective evolutionary algorithm NSGA-II was run for both objectives – minimum spot size and maximum flux. Every algorithm configuration was run several times for Monte Carlo simulations since these processes generate random solutions and the simulator also produces solutions that are stochastic. The results show that the PSO algorithm gives the best values over all setups.




go

Investigation of fast and efficient lossless compression algorithms for macromolecular crystallography experiments

Structural biology experiments benefit significantly from state-of-the-art synchrotron data collection. One can acquire macromolecular crystallography (MX) diffraction data on large-area photon-counting pixel-array detectors at framing rates exceeding 1000 frames per second, using 200 Gbps network connectivity, or higher when available. In extreme cases this represents a raw data throughput of about 25 GB s−1, which is nearly impossible to deliver at reasonable cost without compression. Our field has used lossless compression for decades to make such data collection manageable. Many MX beamlines are now fitted with DECTRIS Eiger detectors, all of which are delivered with optimized compression algorithms by default, and they perform well with current framing rates and typical diffraction data. However, better lossless compression algorithms have been developed and are now available to the research community. Here one of the latest and most promising lossless compression algorithms is investigated on a variety of diffraction data like those routinely acquired at state-of-the-art MX beamlines.




go

Mango wiggler as a novel insertion device providing a large and symmetrical imaging field of view

A novel insertion device is introduced, designated as the Mango wiggler, designed for synchrotron radiation (SR) imaging that provides a large field of view. This innovative device is constructed from two orthogonal planar wigglers with a small difference in their period lengths, eliciting the phase difference of the magnetic fields to incrementally transitions from 0 to π/2. Such a configuration enlarges the vertical divergence of the light source, as with the horizontal divergence. The appellation `Mango wiggler' derives from the distinctive mango-shaped contour of its radiation field. A comprehensive suite of theoretical analyses and simulations has been executed to elucidate the radiation properties of the Mango wiggler, employing SPECTRA and Mathematica as calculation tools. In conjunction with the ongoing construction of the High Energy Photon Source in Beijing a practical Mango wiggler device has been fabricated for utilization in SR imaging applications. Theoretical analyses were applied to this particular Mango wiggler to yield several theoretical conclusions, and several simulations were performed according to the measured magnetic field results.




go

The challenges of growing great crystals – or at least good enough ones!




go

A small step towards an important goal: fragment screen of the c-di-AMP-synthesizing enzyme CdaA

CdaA is the most widespread diadenylate cyclase in many bacterial species, including several multidrug-resistant human pathogens. The enzymatic product of CdaA, cyclic di-AMP, is a secondary messenger that is essential for the viability of many bacteria. Its absence in humans makes CdaA a very promising and attractive target for the development of new antibiotics. Here, the structural results are presented of a crystallographic fragment screen against CdaA from Listeria monocytogenes, a saprophytic Gram-positive bacterium and an opportunistic food-borne pathogen that can cause listeriosis in humans and animals. Two of the eight fragment molecules reported here were localized in the highly conserved ATP-binding site. These fragments could serve as potential starting points for the development of antibiotics against several CdaA-dependent bacterial species.




go

Analysis of crystallographic phase retrieval using iterative projection algorithms

For protein crystals in which more than two thirds of the volume is occupied by solvent, the featureless nature of the solvent region often generates a constraint that is powerful enough to allow direct phasing of X-ray diffraction data. Practical implementation relies on the use of iterative projection algorithms with good global convergence properties to solve the difficult nonconvex phase-retrieval problem. In this paper, some aspects of phase retrieval using iterative projection algorithms are systematically explored, where the diffraction data and density-value distributions in the protein and solvent regions provide the sole constraints. The analysis is based on the addition of random error to the phases of previously determined protein crystal structures, followed by evaluation of the ability to recover the correct phase set as the distance from the solution increases. The properties of the difference-map (DM), relaxed–reflect–reflect (RRR) and relaxed averaged alternating reflectors (RAAR) algorithms are compared. All of these algorithms prove to be effective for crystallographic phase retrieval, and the useful ranges of the adjustable parameter which controls their behavior are established. When these algorithms converge to the solution, the algorithm trajectory becomes stationary; however, the density function continues to fluctuate significantly around its mean position. It is shown that averaging over the algorithm trajectory in the stationary region, following convergence, improves the density estimate, with this procedure outperforming previous approaches for phase or density refinement.




go

The ABC toxin complex from Yersinia entomophaga can package three different cytotoxic components expressed from distinct genetic loci in an unfolded state: the structures of both shell and cargo

Bacterial ABC toxin complexes (Tcs) comprise three core proteins: TcA, TcB and TcC. The TcA protein forms a pentameric assembly that attaches to the surface of target cells and penetrates the cell membrane. The TcB and TcC proteins assemble as a heterodimeric TcB–TcC subcomplex that makes a hollow shell. This TcB–TcC subcomplex self-cleaves and encapsulates within the shell a cytotoxic `cargo' encoded by the C-terminal region of the TcC protein. Here, we describe the structure of a previously uncharacterized TcC protein from Yersinia entomophaga, encoded by a gene at a distant genomic location from the genes encoding the rest of the toxin complex, in complex with the TcB protein. When encapsulated within the TcB–TcC shell, the C-terminal toxin adopts an unfolded and disordered state, with limited areas of local order stabilized by the chaperone-like inner surface of the shell. We also determined the structure of the toxin cargo alone and show that when not encapsulated within the shell, it adopts an ADP-ribosyltransferase fold most similar to the catalytic domain of the SpvB toxin from Salmonella typhimurium. Our structural analysis points to a likely mechanism whereby the toxin acts directly on actin, modifying it in a way that prevents normal polymerization.




go

A predicted model-aided reconstruction algorithm for X-ray free-electron laser single-particle imaging

Ultra-intense, ultra-fast X-ray free-electron lasers (XFELs) enable the imaging of single protein molecules under ambient temperature and pressure. A crucial aspect of structure reconstruction involves determining the relative orientations of each diffraction pattern and recovering the missing phase information. In this paper, we introduce a predicted model-aided algorithm for orientation determination and phase retrieval, which has been tested on various simulated datasets and has shown significant improvements in the success rate, accuracy and efficiency of XFEL data reconstruction.




go

A modified phase-retrieval algorithm to facilitate automatic de novo macromolecular structure determination in single-wavelength anomalous diffraction

The success of experimental phasing in macromolecular crystallography relies primarily on the accurate locations of heavy atoms bound to the target crystal. To improve the process of substructure determination, a modified phase-retrieval algorithm built on the framework of the relaxed alternating averaged reflection (RAAR) algorithm has been developed. Importantly, the proposed algorithm features a combination of the π-half phase perturbation for weak reflections and enforces the direct-method-based tangent formula for strong reflections in reciprocal space. The proposed algorithm is extensively demonstrated on a total of 100 single-wavelength anomalous diffraction (SAD) experimental datasets, comprising both protein and nucleic acid structures of different qualities. Compared with the standard RAAR algorithm, the modified phase-retrieval algorithm exhibits significantly improved effectiveness and accuracy in SAD substructure determination, highlighting the importance of additional constraints for algorithmic performance. Furthermore, the proposed algorithm can be performed without human intervention under most conditions owing to the self-adaptive property of the input parameters, thus making it convenient to be integrated into the structural determination pipeline. In conjunction with the IPCAS software suite, we demonstrated experimentally that automatic de novo structure determination is possible on the basis of our proposed algorithm.




go

Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data

Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural param­eters derived from X-ray data. However, the effects of atomic asphericity are less explored for electron diffraction data. In this work, Hirshfeld atom refinement (HAR), a method that uses an accurate description of electron density by quantum mechanical calculation for a system of interest, was applied for the first time to the kinematical refinement of electron diffraction data. This approach was applied here to derive the structure of ordinary hexagonal ice (Ih). The effect of introducing HAR is much less noticeable than in the case of X-ray refinement and it is largely overshadowed by dynamical scattering effects. It led to only a slight change in the O—H bond lengths (shortening by 0.01 Å) compared with the independent atom model (IAM). The average absolute differences in O—H bond lengths between the kinematical refinements and the reference neutron structure were much larger: 0.044 for IAM and 0.046 Å for HAR. The refinement results changed considerably when dynamical scattering effects were modelled – with extinction correction or with dynamical refinement. The latter led to an improvement of the O—H bond length accuracy to 0.021 Å on average (with IAM refinement). Though there is a potential for deriving more accurate structures using HAR for electron diffraction, modelling of dynamical scattering effects seems to be a necessary step to achieve this. However, at present there is no software to support both HAR and dynamical refinement.




go

Structure–property relationship of a complex photoluminescent arylacetylide-gold(I) compound. I: a pressure-induced phase transformation caught in the act

A pressure-induced triclinic-to-monoclinic phase transition has been caught `in the act' over a wider series of high-pressure synchrotron diffraction experiments conducted on a large, photoluminescent organo-gold(I) compound. Here, we describe the mechanism of this single-crystal-to-single-crystal phase transition, the onset of which occurs at ∼0.6 GPa, and we report a high-quality structure of the new monoclinic phase, refined using aspherical atomic scattering factors. Our case illustrates how conducting a fast series of diffraction experiments, enabled by modern equipment at synchrotron facilities, can lead to overestimation of the actual pressure of a phase transition due to slow transformation kinetics.




go

A predicted model-aided one-step classification–multireconstruction algorithm for X-ray free-electron laser single-particle imaging

Ultrafast, high-intensity X-ray free-electron lasers can perform diffraction imaging of single protein molecules. Various algorithms have been developed to determine the orientation of each single-particle diffraction pattern and reconstruct the 3D diffraction intensity. Most of these algorithms rely on the premise that all diffraction patterns originate from identical protein molecules. However, in actual experiments, diffraction patterns from multiple different molecules may be collected simultaneously. Here, we propose a predicted model-aided one-step classification–multireconstruction algorithm that can handle mixed diffraction patterns from various molecules. The algorithm uses predicted structures of different protein molecules as templates to classify diffraction patterns based on correlation coefficients and determines orientations using a correlation maximization method. Tests on simulated data demonstrated high accuracy and efficiency in classification and reconstruction.




go

Synthesis, structural and spectroscopic characterization of defect-rich forsterite as a representative phase of Martian regolith

Regolith draws intensive research attention because of its importance as the basis for fabricating materials for future human space exploration. Martian regolith is predicted to consist of defect-rich crystal structures due to long-term space weathering. The present report focuses on the structural differences between defect-rich and defect-poor forsterite (Mg2SiO4) – one of the major phases in Martian regolith. In this work, forsterites were synthesized using reverse strike co-precipitation and high-energy ball milling (BM). Subsequent post-processing was also carried out using BM to enhance the defects. The crystal structures of the samples were characterized by X-ray powder diffraction and total scattering using Cu and synchrotron radiation followed by Rietveld refinement and pair distribution function (PDF) analysis, respectively. The structural models were deduced by density functional theory assisted PDF refinements, describing both long-range and short-range order caused by defects. The Raman spectral features of the synthetic forsterites complement the ab initio simulation for an in-depth understanding of the associated structural defects.




go

K0.72Na1.71Ca5.79Si6O19 – the first oligosilicate based on [Si6O19]-hexamers and its stability compared to cyclo­silicates

Synthesis experiments were conducted in the quaternary system K2O–Na2O–CaO–SiO2, resulting in the formation of a previously unknown compound with the composition K0.72Na1.71Ca5.79Si6O19. Single crystals of sufficient size and quality were recovered from a starting mixture with a K2O:Na2O:CaO:SiO2 molar ratio of 1.5:0.5:2:3. The mixture was confined in a closed platinum tube and slowly cooled from 1150°C at a rate of 0.1°C min−1 to 700°C before being finally quenched in air. The structure has tetragonal symmetry and belongs to space group P4122 (No. 91), with a = 7.3659 (2), c = 32.2318 (18) Å, V = 1748.78 (12) Å3, and Z = 4. The silicate anion consists of highly puckered, unbranched six-membered oligomers with the composition [Si6O19] and point group symmetry 2 (C2). Although several thousands of natural and synthetic oxosilicates have been structurally characterized, this compound is the first representative of a catena-hexasilicate anion, to the best of our knowledge. Structural investigations were completed using Raman spectroscopy. The spectroscopic data was interpreted and the bands were assigned to certain vibrational species with the support of density functional theory at the HSEsol level of theory. To determine the stability properties of the novel oligosilicate compared to those of the chemically and structurally similar cyclo­silicate combeite, we calculated the electronegativity of the respective structures using the electronegativity equalization method. The results showed that the molecular electronegativity of the cyclo­silicate was significantly higher than that of the oligostructure due to the different connectivities of the oxygen atoms within the molecular units.