Solid State Materials Chemistry. By Patrick M. Woodward, Pavel Karen, John S. O. Evans and Thomas Vogt. Cambridge University Press, 2021. Hardcover. Pp. 708. Price EUR 81.69. ISBN 9780521873253
(Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - March 26, 2024 Category: Chemistry Authors: Suescun, L. Tags: book review solid-state chemistry materials chemistry book reviews Source Type: research
Crystal structure solution and high-temperature thermal expansion in NaZr2(PO4)3-type materials
In this study, SrZr4P6O24 (SrO · 4ZrO2 · 3P2O5), CaZr4P6O24 (CaO · 4ZrO2 · 3P2O5), MgZr4P6O24 (MgO · 4ZrO2 · 3P2O5), NaTi2P3O12 [ ½ (Na2O · 4TiO2 · 3P2O5)], NaZr2P3O12 [ ½ (Na2O · 4ZrO2 · 3P2O5)], and related solid solutions were synthesized using the organic – inorganic steric entrapment method. The samples were characterized by in-situ high-temperature X-ray diffraction from 25 to 1500 ° C at the Advanced Photon Source and National Synchrotron Light Source II. The average linear thermal expansion of SrZr4P6O24 and CaZr4P6O24 was between − 1 × 10 − 6 per ° C and 6 × 10 − 6 per ° C from 25 to...
Source: Acta Crystallographica Section B - March 22, 2024 Category: Chemistry Authors: Hulbert, B.S. Brodecki, J.E. Kriven, W.M. Tags: NZP-type materials CaZr4(PO4)6 SrZr4(PO4)6 phase transformation thermal expansion structure solution Fourier difference map powder diffraction research papers Source Type: research
Attractive and repulsive forces in a crystal of [Rb(18-crown-6)][SbCl6] under high pressure
The compression behavior of [Rb(18-crown-6)][SbCl6] crystal under pressure up to 2.16 (3) GPa was investigated in a diamond anvil cell (DAC) using a mixture of pentane – isopentane (1:4) as the pressure-transmitting fluid. The compound crystallizes in trigonal space group R3 and no phase transition was observed in the indicated pressure range. The low value of pressure bulk modulus [9.1 (5) GPa] found in this crystal is a characteristic of soft materials with predominant dispersive and electrostatic interaction forces. The nonlinear relationship between unit-cell parameters under high pressure is attribut...
Source: Acta Crystallographica Section B - March 20, 2024 Category: Chemistry Authors: Rusanov, E.B. W ö rle, M.D. Kovalenko, M.V. Domasevitch, K.V. Rusanova, J.A. Tags: X-ray diffraction high pressure crown ether attractive and repulsive forces alkali metal complexes research papers Source Type: research
Growth, crystal structure and IR luminescence of KSrY1 – xErx(BO3)2
A series of novel KSrY1 – xErx(BO3)2 (x = 0 – 1) phosphors that emit near-infrared radiation was synthesized using solid-state methods. Pure Y and Er crystals were grown using a KF flux via the top-seeded solution growth technique. In situ high-temperature single crystal X-ray diffraction, Raman spectroscopy and DFT calculations were used for characterization. Within the series, a polymorphic phase transition from space group P21/m to R3m was discovered between 550 and 600 ° C. The concentration dependence of the luminescence intensity was measured for the samples. A strong emission of Er3+ electron transition 4I13/2 ...
Source: Acta Crystallographica Section B - March 20, 2024 Category: Chemistry Authors: Kuznetsov, A.B. Kokh, K.A. Gorelova, L.A. Sofich, D.O. Sagatov, N. Gavryushkin, P.N. Vereshchagin, O.S. Bocharov, V.N. Shevchenko, V.S. Kokh, A.E. Tags: crystal growth Raman HT-SCXRD DFT luminescence research papers Source Type: research
Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives
The syntheses and structures of dimethyl [11,21:24,31-terphenyl]-14,34-dicarboxylate (1), dimethyl 22,25-diiodo[11,21:24,31-terphenyl]-14,34-dicarboxylate (2), potassium [11,21:24,31-terphenyl]-14,34-dicarboxylate (3) and dimethyl [1,1 ′ -biphenyl]-4,4 ′ -dicarboxylate (4) are reported. Neighboring phenyl rings in compounds 1, 3 and 4 have a planar structure (torsion angles are 0.6 – 4.1 ° ) and the molecules are packed into regular layers. In the structure of the iodinated derivative of terphenyldicarboxylic acid (2), the middle benzene ring of the terphenyl fragment is rotated relative to the other rings by 64 ° ...
Source: Acta Crystallographica Section B - March 19, 2024 Category: Chemistry Authors: Osipov, A.A. Nayfert, S.A. Sobalev, S.A. Rajakumar, K. Zherebtsov, D.A. Spiridonova, D.V. Vinnik, D.A. Tags: terphenyldicarboxylic acid biphenyldicarboxylic acid halogen bonds research papers Source Type: research
Three-dimensional electron diffraction on clinkers: the belite α ′ H incommensurate modulated structure
Traditional X-ray methods are extensively applied to commercial cement samples in order to determine their physical and chemical properties. Powder patterns are routinely used to quantify the composition of these phase mixtures, but structure determination becomes difficult because of reflection overlapping caused by the high number of different crystal structures. The fast-growing 3D electron diffraction technique and its related automated acquisition protocols arise as a potentially very interesting tool for the cement industry, since they enable the fast and systematic acquisition of diffraction data from individual par...
Source: Acta Crystallographica Section B - March 6, 2024 Category: Chemistry Authors: Plana-Ruiz, S. G ö tz, E. Neumann, T. Schwesig, P. Kolb, U. Tags: three-dimensional electron diffraction 3D ED electron microscopy modulated structures cement research papers Source Type: research
Structural changes in Rochelle salt on phase transitions revisited in a multi-temperature single-crystal X-ray diffraction study
Phase transitions in Rochelle salt [sodium potassium l(+)-tartrate tetrahydrate] are revisited in a single-crystal X-ray diffraction multi-temperature study on cooling from 308 to 100 K across the high-temperature paraelectric (PE) ↔ ferroelectric ↔ low-temperature PE phase transition points. The results of structure refinement using three different models (a harmonic with and without disorder, and an anharmonic) were compared. The temperature dependencies of anisotropic displacement parameters (ADPs) and Ueq, which can be calculated directly from ADPs, for the low-temperature PE phase indicate clearly the dynamic ...
Source: Acta Crystallographica Section B - March 4, 2024 Category: Chemistry Authors: Sharaya, S.S. Zakharov, B.A. Boldyreva, E.V. Tags: molecular ferroelectrics Rochelle salt variable-temperature X-ray diffraction anisotropic displacement parameter analysis paraelectric phases disorder models research papers Source Type: research
The physical space model of the Tsai-type quasicrystal
The binary Cd5.7Yb phase representing the Tsai-type category of the icosahedral quasicrystals is solved by the assignment of a unique atomic decoration to rhombohedral units in the Ammann – Kramer – Neri tiling. The unique decoration is found for units with an edge length of 24.1 Å and 3m internal point symmetry. The structural refinement was carried out for two underlying tilings generated by the projection method for 6D space. The difference lies in the location of the origin point which for one tiling is in the vertex and for the second one in the center of the 6D unit cell. The two tilings exhibit mutual duali...
Source: Acta Crystallographica Section B - March 1, 2024 Category: Chemistry Authors: Buganski, I. Strzalka, R. Wolny, J. Tags: quasicrystal structure refinement icosahedral symmetry Tsai cluster Bergman cluster research papers Source Type: research
Elastic and inelastic strain in submicron-thick ZnO epilayers grown on r-sapphire substrates by metal – organic vapour phase deposition
A significant part of the present and future of optoelectronic devices lies on thin multilayer heterostructures. Their optical properties depend strongly on strain, being essential to the knowledge of the stress level to optimize the growth process. Here the structural and microstructural characteristics of sub-micron a-ZnO epilayers (12 to 770 nm) grown on r-sapphire by metal – organic chemical vapour deposition are studied. Morphological and structural studies have been made using scanning electron microscopy and high-resolution X-ray diffraction. Plastic unit-cell distortion and corresponding strain have been dete...
Source: Acta Crystallographica Section B - February 13, 2024 Category: Chemistry Authors: Martinez-Tomas, M.C. Klymov, O. Shimazoe, K. S á nchez-Royo, J.-F. Changarath, M. E. Agouram, S. Mu ñ oz-Sanjos é , V. Tags: high-resolution X-ray diffraction (HRXRD) thin films unit-cell parameters elastic strain inelastic strain critical thickness research papers Source Type: research
Study on the vertical Bridgman method of melt-grown CsPbBr3 single crystals for nuclear radiation detection
As an excellent representative of all-inorganic perovskite materials, CsPbBr3 has been widely used in high-energy rays or high-energy particles detection for its outstanding high carrier mobility and long diffusion length. The great challenges and opportunities in these fields are crystal growth technology, especially the high-quality and large-sized CsPbBr3 single crystals. In this work, the influences of growth parameters (temperature gradient, growth rate, cooling rate) and thermal stress by the vertical Bridgman method on the quality and performance of CsPbBr3 crystals are systematically studied. The final results show...
Source: Acta Crystallographica Section B - February 9, 2024 Category: Chemistry Authors: Zhang, M. Huang, C. Xia, G. Liu, J. Tian, F. Zou, J. Tang, B. Tags: CsPbBr3 single crystal crystal growth vertical Bridgman method crystal quality crystal performance research papers Source Type: research
Elastic and piezoelectric properties of β -glycine – a quantum crystallography view on intermolecular interactions and a high-pressure phase transition
The effect of hydrostatic compression on the elastic and electronic properties of β -glycine was studied using a quantum crystallography approach. The interrelations between the changes in the microscopic quantum pressure in the electronic continuum, macroscopic compressibility and piezoelectricity were considered. The geometries and energies of hydrogen bonds in the crystal structure of β -glycine were considered as functions of pressure before and after a phase transition into the β ′ -phase in relation to the mechanism of this phase transition. (Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - February 9, 2024 Category: Chemistry Authors: Khainovsky, M.A. Boldyreva, E. Tsirelson, V. Tags: quantum crystallography structures under extreme conditions functional materials phase transitions in materials hydrogen bonds research papers Source Type: research
Radiation damage as a source of information
(Source: Acta Crystallographica Section B)
Source: Acta Crystallographica Section B - January 30, 2024 Category: Chemistry Authors: Boldyreva, E.V. Tags: radiation damage thermal expansion molecular crystals radiation-induced strain scientific commentaries Source Type: research
1D and 2D coordination polymers with a new rigid chelating linker: diacetylenedisalicylic acid
Diacetylenedisalicylic acid is a new rigid linker molecule, capable of forming strong chelate bonds with metal cations. Its monosubstituted salts with dimethylamine and sodium form 1D and 2D coordination polymers, whose structures were solved from single crystals, along with the dimethyl ester of diacetylenedisalicylic acid. The structure of the dimethyl ester is characterized by a dense co-facial π -stacking of molecules with a dominance of van der Waals interactions between the stacks. The angle between the stack direction and the butadiyne groups does not meet the Enkelmann criterion for polymerization in a crystal. In...
Source: Acta Crystallographica Section B - January 10, 2024 Category: Chemistry Authors: Naifert, S.A. Osipov, A.A. Efremov, A.N. Rajakumar, K. Uchaev, D.A. Zherebtsov, D.A. Belov, K.N. Tags: linker molecule coordination polymer photoluminescence diacetylene group polymerization research papers Source Type: research
Zharchikhite, AlF(OH)2: a novel structure type related to α -PbO2
The crystal structure of zharchikhite, AlF(OH)2, from the Zharchikhinskoe deposit (Buryatia, Russia) is solved here using single-crystal X-ray diffraction. The mineral is monoclinic, space group P21/c, a = 5.1788 (4), b = 7.8386 (4), c = 5.1624 (4) Å , β = 116.276 (10) ° , V = 187.91 (3) Å 3 and Z = 4. Zharchikhite demonstrates a novel structure type roughly related to the α -PbO2 structure type and different from other compounds of the Al – F – OH system. The crystal structure of zharchikhite is based on the octahedral pseudoframework built from zigzag chains of edge-sharing AlF2(OH)4 ...
Source: Acta Crystallographica Section B - January 9, 2024 Category: Chemistry Authors: Zubkova, N.V. Pekov, I.V. Ksenofontov, D.A. Pushcharovsky, D.Y. Tags: zharchikhite aluminofluoride aluminium hydroxyfluoride crystal structure α -PbO2 structure type Zharchikhinskoe deposit research papers Source Type: research
Concomitant polymorphs of 2-imino-2H-chromene-3-carboxylic acid amide: experimental and quantum chemical study
2-Iminocoumarin-3-carboxamide (2-imino-2 H-chromene-3-carboxylic acid) is a perspective compound for use in the pharmaceutical industry. This compound crystallized from several solvents as two concomitant polymorphic forms. The monoclinic polymorph, crystallized initially, is formed due to strong N — H...O hydrogen bonds, weak C — H...O and C — H...N( π ) hydrogen bonds, and stacking interactions of `head-to-head' type. The triclinic polymorphic form obtained due to slow evaporation of the same solution is formed due to only strong intermolecular interactions, N — H...O hydrogen bonds of two types, and stackin...
Source: Acta Crystallographica Section B - January 9, 2024 Category: Chemistry Authors: Shishkina, S.V. Shaposhnyk, A.M. Konovalova, I.S. Dyakonenko, V.V. Vaksler, Y.O. Tags: 2-iminocoumarin-3-carboxamide concomitant polymorphism pairwise interaction energies DFT calculations modeling of structure deformation research papers Source Type: research
