Size effect of the guest cation on the AlO4 framework in aluminate sodalite-type oxides M8[Al12O24](SO4)2 (M Â = Sr2+ and Ca2+) in the I43m phase
Sr8[Al12O24](SO4)2 (SAS) and Ca8[Al12O24](SO4)2 (CAS) are members of the aluminate sodalite-type oxides with the general chemical formula M8[Al12O24](XO4)2 (M2+ is the guest cation and XO42 − is the guest anion). To discuss the role of the guest cations (M2+ = Sr2+ and Ca2+) on the rotation of AlO4 in the oxygen tetrahedral framework in the I43m phase, the crystal structure parameters and the probability density function of the guest ions in SAS and CAS have been investigated via synchrotron radiation X-ray powder diffraction by considering Gram – Charlier expansions. The interatomic distances between the M2+ and O2 âˆ...
Source: Acta Crystallographica Section B - March 1, 2021 Category: Chemistry Authors: Nakahira, Y. Kawamura, G. Wakamatsu, T. Terasaki, I. Taniguchi, H. Kuroiwa, Y. Moriyoshi, C. Tags: aluminate sodalite-type oxide structural phase transition probability density function (PDF) synchrotron radiation X-ray powder diffraction research papers Source Type: research
Structure – property relationships of molecular shape and orientation with compression and expansion of xylitol
Easy crystallization distinguishes xylitol from other sugars, which usually condense into a syrup from aqueous solution. Although two polymorphs, i.e. metastable monoclinic and high-density orthorhombic, have been reported for xylitol, only the latter is in practical use. Under high pressure, the same orthorhombic phase has been obtained by both isothermal and isochoric recrystallization. The stability of the orthorhombic xylitol phase to 5.0   GPa has been correlated with a uniform compression of all hydrogen bonds and some flexibility of the molecular conformation, which cushion the pressure-induced local strains. The ...
Source: Acta Crystallographica Section B - February 27, 2021 Category: Chemistry Authors: Safari, F. Katrusiak, A. Tags: compression expansion molecular structure inverse effects rule sugar xylitol research papers Source Type: research
Crystal structures of zinc(II) complexes with β -hydroxypyridinecarboxylate ligands: examples of structure-directing effects used in inorganic crystal engineering
The coordination properties of four hydroxypyridinecarboxylates, designed for the treatment of iron-overloading conditions as bidentate O,O ′ -donor ligands, have been studied with ZnII in the solid state. The coordination compounds [Zn(A1)2(H2O)2] (1), [Zn(A2)2(H2O)] (2), [Zn(A3)2(H2O)] · 2H2O (3) and [Zn2(B1)4(H2O)2] · 4H2O (4), where the ligands are 1-methyl-4-oxidopyridinium-3-carboxylate (A1, C7H6NO3), 1,6-dimethyl-4-oxidopyridinium-3-carboxylate (A2, C8H8NO3), 1,5-dimethyl-4-oxido-pyridinium-3-carboxylate (A3, C8H8NO3) and 1-methyl-3-oxidopyridinium-4-carboxylate (B1, C7H6NO3), have been synthesized and analysed ...
Source: Acta Crystallographica Section B - February 27, 2021 Category: Chemistry Authors: May, N.V. Nys, K. Ching, H.Y.V. Bereczki, L. Holczbauer, T. Di Marco, V.B. Bombicz, P. Tags: zinc(II) complex hydroxypyridinecarboxylic acid inorganic crystal engineering trigonal bipyramidal geometry tau value CSD coordination geometry research papers Source Type: research
A half-salamo-based pyridine-containing ligand and its novel NiII complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis
Three novel multinuclear NiII complexes, namely, bis{ μ -2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[thiocyanatonickel(II)], [Ni2(L)2(NCS)2], 1, bis{ μ -2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[azidonickel(II)], [Ni2(L)2(N3)2], 2, and catena-poly[[{2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}nickel(II)]- μ -dicyanamidato], [Ni(L)(dca)]n, 3 {dca is dicyanamide, C2N3, and HL is 2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenol, C16H17N3O4}, with a half-salamo-based pyridine-containing H...
Source: Acta Crystallographica Section B - January 28, 2021 Category: Chemistry Authors: Feng, T. Li, L.-L. Li, Y.-J. Dong, W.-K. Tags: half-salamo-based ligand auxiliary ligand nickel one-dimensional coordination polymer crystal structure theoretical calculations DFT research papers Source Type: research
The crystal structure of Cu2GeSe3 and the structure-types of the I2-IV-VI3 family of semiconducting compounds
Almost 50 years after the initial report, the crystal structure of Cu2GeSe3, a I2-IV-VI3 semiconductor, has been revised using modern single-crystal X-ray diffraction data. The structure of this material can be properly described in the monoclinic space group Cc (No. 9) with unit-cell parameters a = 6.7703   (4) Å , b  = 11.8624   (5)   Å , c = 6.7705   (4)   Å , β = 108.512   (6) ° , V = 515.62   (5)   Å 3, Z = 4, rather than in the orthorhombic space group Imm2 (No. 44) with unit-cell parameters a  = 11.860   (3), b = 3.960   (1), c = 5.485   (2)   Å , V = 257.61   Å 3, Z = 2, as ori...
Source: Acta Crystallographica Section B - January 28, 2021 Category: Chemistry Authors: Dugarte-Dugarte, A. Ram à rez Pineda, N. Nieves, L. Henao, J.A. D à az de Delgado, G. Delgado, J.M. Tags: I2-IV-VI3 semiconductors Cu2GeSe3 crystal structure X-ray diffraction bond valence model research papers Source Type: research
The crystal structure and thermal decomposition kinetics of cis-hexanitrostilbene
Hexanitrostilbene (HNS) is an energetic material with wide application and excellent comprehensive performance. cis-HNS is successfully prepared using crude HNS with a purity of 95% as the raw material and N-methyl pyrrolidone (NMP) as the solvent. After separation and purification, acetone is used as a solvent to obtain light-yellow crystals at room temperature. The molecular structure of cis-HNS is determined through analysis of Fourier transform infrared, 13C NMR and 1H NMR spectroscopy and single-crystal X-ray diffraction data. The thermal decomposition properties of cis and trans-HNS are studied using differential sca...
Source: Acta Crystallographica Section B - January 27, 2021 Category: Chemistry Authors: Liu, Y. Chen, L. Wang, J. Chen, J. Wang, J. Pan, H. Tags: crystal structure cis-HNS differential scanning calorimetry (DSC) thermal decomposition crystal transformation research papers Source Type: research
Structure of 1,6-anhydro- β -d-glucopyranose in plastic crystal, orientational glass, liquid and ordinary glass forms: molecular modeling and X-ray diffraction studies
The structures of the plastic crystal (PC), orientational glass (OTG), liquid (LQ) and ordinary glass (OG) phases of 1,6-anhydro- β -d-glucopyranose (levoglucosan) have been investigated using X-ray diffraction and molecular modeling. The experimental diffraction data in the forms of static structure factors and pair distribution functions are analyzed in reciprocal and real spaces and compared with results of model-based simulations. A new approach to modeling the structure of the disordered phases, taking into account the intermolecular scattering contribution in the form of sharp Bragg peaks, the slowly varying intensi...
Source: Acta Crystallographica Section B - January 27, 2021 Category: Chemistry Authors: Jurkiewicz, K. Glajcar, W. Kami Å„ ski, K. Temleitner, L. Burian, A. Tags: structure of levoglucosan plastic crystal orientational glass liquid ordinary glass research papers Source Type: research
Synthesis, crystal structure and structure – property relations of strontium orthocarbonate, Sr2CO4
Carbonates containing CO4 groups as building blocks have recently been discovered. A new orthocarbonate, Sr2CO4 is synthesized at 92   GPa and at a temperature of 2500   K. Its crystal structure was determined by in situ synchrotron single-crystal X-ray diffraction, selecting a grain from a polycrystalline sample. Strontium orthocarbonate crystallizes in the orthorhombic crystal system (space group Pnma) with CO4, SrO9 and SrO11 polyhedra as the main building blocks. It is isostructural to Ca2CO4. DFT calculations reproduce the experimental findings very well and have, therefore, been used to predict the equation of st...
Source: Acta Crystallographica Section B - January 26, 2021 Category: Chemistry Authors: Laniel, D. Binck, J. Winkler, B. Vogel, S. Fedotenko, T. Chariton, S. Prakapenka, V. Milman, V. Schnick, W. Dubrovinsky, L. Dubrovinskaia, N. Tags: orthocarbonates crystal structure single-crystal X-ray diffraction high pressure Sr2CO4 research papers Source Type: research
Single-crystal neutron and X-ray diffraction study of garnet-type solid-state electrolyte Li6La3ZrTaO12: an in situ temperature-dependence investigation (2.5 ≤ T ≤ 873   K)
Large single crystals of garnet-type Li6La3ZrTaO12 (LLZTO) were grown by the Czochralski method and analysed using neutron diffraction between 2.5 and 873   K in order to fully characterize the Li atom distribution, and possible Li ion mobility in this class of potential candidates for solid-state electrolyte battery material. LLZTO retains its cubic symmetry (space group Ia3d) over the complete temperature range. When compared to other sites, the octahedral sites behave as the most rigid unit and show the smallest increase in atomic displacement parameters and bond length. The La and Li sites show similar thermal expans...
Source: Acta Crystallographica Section B - January 26, 2021 Category: Chemistry Authors: Redhammer, G.J. Meven, M. Ganschow, S. Tippelt, G. Rettenwander, D. Tags: LLZO-type solid-state electrolyte single-crystal neutron diffraction in situ temperature dependence stability on ageing research papers Source Type: research
Polymorphism in Molecular Crystals. Second Edition. By Joel Bernstein. Oxford University Press, 2020, 608 pp. Hardcover. Price GBP 85.00. ISBN 9780199655441
(Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - January 23, 2021 Category: Chemistry Authors: Lecomte, C. Tags: book review polymorphism molecular crystals co-crystals book reviews Source Type: research
Cementitious Materials Science. Theories and Applications. Edited by Lin Zongshou, Xing Weihong and Chen Wei. De Gruyter, 2019, XIII + 403 pp. Paperback. Price EUR 68.95. ISBN 978-3-11-057209-4
(Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - January 23, 2021 Category: Chemistry Authors: Provis, J. Tags: book review cementitious materials book reviews Source Type: research
One-dimensional composite host – guest structure in BaVS3
A detailed synchrotron X-ray diffraction (XRD) study performed with a single crystal of BaVS3 (barium vanadium trisulfide) in the temperature range between 10 and 295   K is reported. Aside from the known tetragonal – orthorhombic (240   K) and orthorhombic – monoclinic (69   K) phase transitions, in the 130 (Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - January 22, 2021 Category: Chemistry Authors: Arakcheeva, A. Pattison, P. Chapuis, G. Berger, H. Barisic, N. Forro, L. Tags: barium vanadium trisulfide 1D commensurate composite temperature-dependent phase transition crystal structure synchrotron research papers Source Type: research
Concomitance of octamolybdate isomers in metastable crystal structures isolated using homoleptic CoII/CoIII complexes as structure-directing templates
Exploiting the kinetic domain provided by hydrothermal conditions, it was possible to isolate three transient metastable crystal structures, each bearing concomitant pairs of octamolybdate isomers, namely, α – β , γ – β or β cs – β gp stabilized by distinctive homoleptic [Co(bpy)3]n+ (bpy  = 2,2 ′ -bipyridine; n  = 2 or 3) cations generated in situ: [Co(bpy)3]4[( α -Mo8O26)( β -Mo8O26)] · 5H2O (1), [NH4][Co(bpy)3][( γ -Mo8O26)0.5( β -Mo8O26)0.5] · 4H2O (2) and [Co(bpy)3]2[( β cs-Mo8O26)0.5( β gp-Mo8O26)] · 12H2O (3). Solid 1 with the space group P21/n and unit-cell parameters a  = 22.160   (6...
Source: Acta Crystallographica Section B - January 22, 2021 Category: Chemistry Authors: Atencio, R. Brice ñ o, A. Bruno-Colmenarez, J. Silva, P. Rodr à guez, L. Sosa, E. Limones, E. Pacheco, Y. C á ceres, J. Vielma, J. Tags: octamolybdate crystal structure metastability cobalt isomer structure-directing template research papers Source Type: research
Size-dependent strain in fivefold twins of gold
In this study, the strain distributions in sub-10   nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent. (Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - January 22, 2021 Category: Chemistry Authors: Wu, H. Yu, R. Zhu, J. Chen, W. Li, Y. Wang, T. Tags: nanoparticles gold size dependence strain symmetry breaking fivefold twins research papers Source Type: research
The role of hydrogen bonding in the incommensurate modulation of myo-inositol camphor ketal
myo-Inositol-2,3-d-camphor ketal crystallizes as an incommensurate structure with the C2(0 σ 2 ½ ) superspace group symmetry [ σ 2 = 0.1486   (3) at 100   K]. The bornane and myo-inositol moieties aggregate in distinct layers extending parallel to (001). The myo-inositol rings are connected by a complex hydrogen-bonding network extending in two dimensions, which is disordered in the basic structure and (mostly) ordered in the actual modulated structure. The domains of definition of the H atoms in internal space were derived by chemical reasoning and modeled with crenel functions. By tracing the hydrogen bonding, dis...
Source: Acta Crystallographica Section B - January 22, 2021 Category: Chemistry Authors: Savic, V. Eder, F. G ö b, C. Mihovilovic, M. D. Stanetty, C. St ö ger, B. Tags: incommensurate modulation hydrogen bonding X-ray diffraction sugar chemistry research papers Source Type: research
