Principles of Inorganic Materials Design, third edition. By John N. Lalena, David A. Cleary, Olivier B. M. Hardouin Duparc. Wiley, 2020. Hardcover, pp. 720. Price EUR 166.70. ISBN 978-1-119-48683-1
(Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - March 17, 2022 Category: Chemistry Authors: Lecomte, C. Tags: book review inorganic materials crystallography micro structures solid state physics nanomaterials book reviews Source Type: research
The role of free space in photochemical reactions in crystals at high pressure – the case of 9-methylanthracene
The influence of pressure on the course of [4+4] photodimerization in crystals of 9-methylanthracene is presented. The studies were performed at 0.1 and 0.4 GPa. As a result of the reaction at high pressure, crystals of the pure product were obtained, which allowed for monitoring of the reaction until its completion. The initial increase in the unit-cell volume caused by the reaction under ambient conditions was reduced at high pressure due to the decrease in the void volume. Despite the smaller size of the void volume at high pressure, dimer molecules formed during the reaction changed the orientation of the monomer m...
Source: Acta Crystallographica Section B - March 17, 2022 Category: Chemistry Authors: B ą kowicz, J. Turowska-Tyrk, I. Tags: [4 4] photodimerization single crystals X-ray structure analysis high-pressure crystallography in situ dimers monitoring structural changes research papers Source Type: research
Effect of synchrotron X-ray radiation damage on phase transitions in coordination polymers at high pressure
The high-pressure phase-transition behaviour of metal – organic frameworks and coordination polymers upon varying degrees of X-ray irradiation are highlighted with four example studies. These show that, in certain cases, the radiation damage, while not extreme in changing unit-cell values, can impact the existence of a phase transition. In particular, pressure-induced phase transitions are suppressed after a certain absorbed dose threshold is reached for the sample. This is thought to be due to partial amorphization and/or defect formation in the sample, hindering the co-operative structural distortions needed for a phas...
Source: Acta Crystallographica Section B - March 17, 2022 Category: Chemistry Authors: Collings, I.E. Hanfland, M. Tags: synchrotron X-ray radiation high pressure phase transition radiation damage coordination polymers research papers Source Type: research
Size – strain line-broadening analysis of anatase/brookite (TiO2)-based nanocomposites with carbon (C): XRPD and Raman spectroscopic analysis
A size – strain line-broadening analysis of the XRPD patterns and Raman spectra for two anatase/brookite (TiO2)-based nanocomposites with carbon (C) was carried out and the results compared with those of a similar sample free of carbon. The crystal structures and microstructures of anatase and brookite, as well as their relative abundance ratio, have been refined from XRPD data by the Rietveld method (the low amount of carbon is neglected). The XRPD size – strain analysis resulted in reliable structure and microstructure results for both anatase and brookite. The experimental Raman spectra of all the samples in the reg...
Source: Acta Crystallographica Section B - March 16, 2022 Category: Chemistry Authors: Kremenovi ć , A. Gruji ć -Broj č in, M. Tomi ć , N. Lazovi ć , V. Bajuk-Bogdanovi ć , D. Krsti ć , J. Š ć epanovi ć , M. Tags: anatase brookite TiO2 size-strain line broadening XRPD Raman spectra phonon confinement model research papers Source Type: research
Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions
A method of ab initio crystal structure determination from powder diffraction data for organic and metal – organic compounds, which does not require prior indexing of the powder pattern, has been developed. Only a reasonable molecular geometry is required, needing knowledge of neither unit-cell parameters nor space group. The structures are solved from scratch by a global fit to the powder data using the new program FIDEL-GO (`FIt with DEviating Lattice parameters - Global Optimization'). FIDEL-GO uses a similarity measure based on cross-correlation functions, which allows the comparison of simulated and experimental pow...
Source: Acta Crystallographica Section B - March 16, 2022 Category: Chemistry Authors: Habermehl, S. Schlesinger, C. Schmidt, M.U. Tags: structure determination from powder diffraction data global optimization cross-correlation functions unindexed powder patterns fit with deviating unit-cell parameters research papers Source Type: research
Investigation of crystal structures, energetics and isostructurality in halogen-substituted phosphoramidates
A total of 14 compounds, one unsubstituted and 13 halogen-substituted phosphoramidates, have been synthesized from unsubstituted and halogenated (fluoro-, difluoro-, chloro-, bromo-, iodo-substituted) aniline and diphenyl phosphoryl chloride to investigate their molecular assembly in solid-state structures. Amongst them, six groups were formed based on similarities in unit-cell dimensions, space group and molecular assembly of the crystal. The analysis reveals that all the crystal structures contain robust N — H...O hydrogen bonds which are the primary building blocks with ancillary interactions such as C — H...O, C ...
Source: Acta Crystallographica Section B - March 15, 2022 Category: Chemistry Authors: Hasija, A. Som, S. Chopra, D. Tags: phosphoramidates isostructural compounds energy frameworks hydrogen bond lattice energy halogen bond research papers Source Type: research
Revisiting the antiferromagnetic structure of Tb14Ag51: the importance of distinguishing alternative symmetries for a multidimensional order parameter
The antiferromagnetic structure of Tb14Ag51 with the propagation vector [1/3, 1/3, 0] and the parent space group P6/m is revisited using both magnetic symmetry and irreducible representation arguments. A new magnetic structure under the hexagonal Shubnikov magnetic space group P6 ′ which fits much better the experimental data is found. This new solution was obtained by constraining the spin arrangement to one of the three possible magnetic space groups of maximal symmetry that can be realized by a magnetic ordering transforming according to the four-dimensional physically irreducible representation that is known ...
Source: Acta Crystallographica Section B - March 15, 2022 Category: Chemistry Authors: Pomjakushin, V. Perez-Mato, J.M. Fischer, P. Keller, L. Sikora, W. Tags: magnetic structure Shubnikov group neutron diffraction isotropy subgroup magCIF research papers Source Type: research
Compressibility of structural modulation waves in the chain compounds BaCoX2O7 (X = As, P): a powder study
BaCoX2O7 (X = As, P) are built on magnetic 1D units in which strong aperiodic undulations originate from incommensurate structural modulations with large atomic displacive amplitudes perpendicular to the chain directions, resulting in very unique multiferroic properties. High-pressure structural and vibrational properties of both compounds have been investigated by synchrotron X-ray powder diffraction and Raman spectroscopy at room temperature and combined with density functional calculations. A structural phase transition is observed at 1.8 GPa and 6.8 GPa in BaCoAs2O7 and BaCoP2O7, respectively. Sharp jumps are o...
Source: Acta Crystallographica Section B - March 15, 2022 Category: Chemistry Authors: Das, R.R. Leclercq, B. Bouvier, P. Ar é valo-L ó pez, A.M. Goujon, C. Iti é , J.-P. Polian, A. Mentre, O. Colin, C.V. Tags: incommensurate structural modulation first-order structural phase transition high-pressure Raman spectroscopy high-pressure X-ray diffraction DFT-relaxed structural models research papers Source Type: research
Morphotropism in fumarolic mineral-related anhydrous sulfates: novel representatives in A+2M2+(SO4)2 and A+2M2+2(SO4)3 series
The discovery of numerous endemic anhydrous sulfate minerals in fumaroles of the Tolbachik volcano (Kamchatka, Russia) has revived interest in the whole family of anhydrous sulfates. Herein is reported the crystal structure of Cs2Cu(SO4)2 which adds important data on the `final' contributor with the largest A+ cation to the A2[Cu(SO4)2] morphotropic series (A = Na, K, Rb, Cs), the `initial' structurally characterized representative of this family being saranchinaite Na2Cu(SO4)2. With increasing ionic radius of the alkali metal cation(s), embedded in the [Cu(SO4)2]2 − framework, symmetry-breaking transformations occur. Cs...
Source: Acta Crystallographica Section B - March 12, 2022 Category: Chemistry Authors: Siidra, O.I. Nekrasova, D. Blatova, O. Colmont, M. Mentr é , O. Charkin, D. Tags: morphotropism copper cobalt caesium anhydrous sulfates fumarolic minerals crystal structure research papers Source Type: research
Structure of the high-temperature phase of caesium nitrate – the importance of high-resolution data
A single-crystal structure determination of the cubic phase of CsNO3 based on data collected at 439 K up to sin θ max/ λ = 0.995000 Å − 1, i.e. to an unprecedentedly high- θ value, is reported. The structure has been refined in Pm3m (Z = 1). Analysis of the difference electron-density maps revealed that the most appropriate model is the twelve-orientation model with the Cs, N, O1 and O2 atoms situated on the Wyckoff positions 1a, 6f, 6f and 24l, respectively, rather than the eight-orientation aragonite model with the Cs, N and O atoms situated on the Wyckoff positions 1a, 8g and 24m, respectively. Both models...
Source: Acta Crystallographica Section B - March 10, 2022 Category: Chemistry Authors: F á bry, J. Ku č er á kov á , M. Du š ek, M. Buixaderas, E. Hlinka, J. Tags: alkali nitrates positional disorder twelve-orientation model eight-orientation aragonite model difference electron-density maps research papers Source Type: research
Rearrangements in the multiverse
A brief and personal history of the binding interactions between Hans-Beat B ü rgi and Roald Hoffmann is given, and a potential rearrangement of their molecules is considered. (Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - March 2, 2022 Category: Chemistry Authors: Hoffmann, R. Tags: our teachers frontier molecular orbital theory structure and reactions multiple worlds opinions Source Type: research
Temperature-dependent crystal structure investigation of 4f hybridized thermoelectric clathrate Ba8 – xCexAuySi46 – y
In this study, Ce was successfully substituted for Ba on the guest atom sites in the type-I clathrate Ba8 – xCexAuySi46 – y and the material was characterized using high-resolution synchrotron powder X-ray diffraction data measured from 100 K to 1000 K to investigate potential structural implications of the inclusion of a 4f element. The thermal expansion and bonding of the host structure are not affected by the presence of Ce, as seen from the linear coefficient of unit-cell thermal expansion of 7.30 (8) × 10 − 6 K − 1 and the average host Debye temperature of 404 (7) K determined from...
Source: Acta Crystallographica Section B - February 22, 2022 Category: Chemistry Authors: Sandemann, J. Reardon, H. Brummerstedt Iversen, B. Tags: thermoelectrics synchrotron powder diffraction atomic displacement parameters Debye and Einstein temperatures clathrates research papers Source Type: research
Collaboration with Hans-Beat B ü rgi: crystallography at Bern and Lausanne
A personal recollection of scientific developments by Hans-Beat B ü rgi and fellow crystallographers in Switzerland is given. (Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - February 21, 2022 Category: Chemistry Authors: Schwarzenbach, D. Tags: biography memories opinions Source Type: research
A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity
A cocrystal explosive comprising 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 1-methyl-2,4,5-trinitroimidazole (MTNI) (molar ratio, 1:1) was synthesized. The structure of the cocrystal was characterized by single-crystal X-ray diffraction. Its structure was further determined by powder X-ray diffraction, infrared spectroscopy and differential scanning calorimetry which showed that its morphology was different from the morphology of the mechanical mixture of two raw materials. The decomposition temperature of the cocrystal is lower than that of CL-20 and MTNI. The calculated detonation performance ...
Source: Acta Crystallographica Section B - February 19, 2022 Category: Chemistry Authors: Lian, P. Zhang, L. Su, H. Chen, J. Chen, L. Wang, J. Tags: 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane 1-methyl-2,4,5-trinitroimidazole cocrystal single crystal X-ray diffraction differential scanning calorimetry research papers Source Type: research
Mesocrystalline structure and mechanical properties of biogenic calcite from sea urchin spine
Using X-ray scattering, we measured detailed maps of the diffuse scattering intensity distribution and a number of phonon dispersion branches for a single crystal of inorganically formed natural calcite and for high-quality mesocrystals of biogenic calcite from a Mediterranean sea urchin spine. A comparison shows that the known differences in the mechanical properties between the `strong' biogenic and `brittle' abiotic material should be attributed to the mesoscopic architecture of the crystal rather than to a modification of the calcite crystal structure. The data are rationalized by comparing them to the results of ab in...
Source: Acta Crystallographica Section B - February 18, 2022 Category: Chemistry Authors: C ö lfen, H. B ü rgi, H.-B. Chernyshov, D. Stekiel, M. Chumakova, A. Bosak, A. Wehinger, B. Winkler, B. Tags: biogenic calcite X-ray diffuse scattering inelastic X-ray scattering mechanical properties research papers Source Type: research
