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387 Aktuelle Fachpublikationen in Acta Crystallographica Section B


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Classification of ABO3 perovskite solids: a machine learning study

04.10.2015 | G. Pilania, P. V. Balachandran, J. E. Gubernatis, T. Lookman, Acta Crystallographica Section B, 2015

We explored the use of machine learning methods for classifying whether a particular ABO3 chemistry forms a perovskite or non‐perovskite structured solid. Starting with three sets of feature pairs (the tolerance and octahedral factors, the A and B ionic radii relative to the radius of O, and the ...


Crystalline state photochromism of 3‐furylfulgides: impact of size and bond flexibility of the non‐aromatic alkylidene group

04.10.2015 | Champika V. Hettiarachchi, Roshan K. Weerasekara, Hidehiro Uekusa, Acta Crystallographica Section B, 2015

3‐Furylfulgides are photochromic compounds showing high thermal stability in their closed forms. However, their photochromic properties in the solid state should be improved further to fabricate molecular devices. Understanding how the size and the flexibility of the non‐aromatic alkylidene ...


Incommensurate modulation and thermal expansion of Sr3B2 + xSi1 − xO8 − x/2 solid solutions

04.10.2015 | Sergey Volkov, Rimma Bubnova, Nadezhda Bolotina, Maria Krzhizhanovskaya, Olga Belousova, Stanislav Filatov, Acta Crystallographica Section B, 2015

Crystal structures of Sr3B2 + xSi1 − xO8 − x/2 solid solutions with nominal compositions x = 0.28, 0.53, 0.78 in the Sr3B2SiO8–Sr2B2O5 section of the SrO–B2O3–SiO2 system are refined using single‐crystal X‐ray diffraction data. Incommensurate structure modulations are mainly associated with ...


At last! The single‐crystal X‐ray structure of a naturally occurring sample of the ilmenite‐type oxide FeCrO3

04.10.2015 | María Ana Pérez‐Cruz, María de la Paz Elizalde‐González, Roberto Escudero, Sylvain Bernès, Rutilo Silva‐González, Ya ..., Acta Crystallographica Section B, 2015

A natural single crystal of the ferrimagnetic oxide FeCrO3, which was found in an opencast mine situated in the San Luis Potosí State in Mexico, has been characterized in order to elucidate some outstanding issues about the actual structure of this material. The single‐crystal X‐ray analysis ...


Twinning of three Fe‐PNP pincer complexes interpreted according to order–disorder (OD) theory

04.10.2015 | Bernhard Bichler, Christian Holzhacker, Mathias Glatz, Berthold Stöger, Karl Kirchner, Acta Crystallographica Section B, 2015

The systematic twinning of three 2,6‐diaminopyridine‐based Fe‐PNP complexes is interpreted using order–disorder (OD) theory. The monoclinic [Fe0(PNPEt‐iPr)(CO)2] [P1121/b, Z′ = 4] possesses pseudo‐orthorhombic metrics and crystallizes as a reflection twin by pseudo‐merohedry with the twin plane ...


Comprehensive derivation of bond‐valence parameters for ion pairs involving oxygen

04.10.2015 | Olivier Charles Gagné, Frank Christopher Hawthorne, Acta Crystallographica Section B, 2015

Published two‐body bond‐valence parameters for cation–oxygen bonds have been evaluated via the root mean‐square deviation (RMSD) from the valence‐sum rule for 128 cations, using 180 194 filtered bond lengths from 31 489 coordination polyhedra. Values of the RMSD range from 0.033–2.451 v.u. ...


Two‐dimensional zeolite‐like network in the new caesium copper aluminate Cs2CuAl4O8

04.10.2015 | Larisa Shvanskaya, Olga Yakubovich, Werner Massa, Alexander Vasiliev, Acta Crystallographica Section B, 2015

Monoclinic dicaesium copper tetraaluminate, Cs2CuAl4O8, space group P21/c, a = 8.4551 (7), b = 10.012 (1), c = 17.073 (2) Å, β = 101.643 (9)°, Z = 6, was obtained by high‐temperature crystallization from a phosphate flux. Its microporous crystal structure presents the first example of double ...


Fluorite‐related one‐dimensional units in natural bismuth oxysulfates: the crystal structures of Bi14O16(SO4)5 and Bi30O33(SO4)9(AsO4)2

04.10.2015 | Daniela Pinto, Anna Garavelli, Luca Bindi, Acta Crystallographica Section B, 2015

The crystal structures of two new natural Bi oxysulfates with the formula Bi14O16(SO4)5 [labelled new phase I; monoclinic, space group C2, a = 21.658 (4), b = 5.6648 (9), c = 15.092 (3) Å, β = 119.433 (11)° and Z = 2] and Bi30O33(SO4)9(AsO4)2 [labelled new phase II; triclinic, space group P1, a ...


Combined analysis of chemical bonding in a CuII dimer using QTAIM, Voronoi tessellation and Hirshfeld surface approaches

04.10.2015 | Anna V. Vologzhanina, Svitlana V. Kats, Larisa V. Penkova, Vadim A. Pavlenko, Nikolay N. Efimov, Vadim V. Minin, Igo ..., Acta Crystallographica Section B, 2015

Interaction of 1‐(1H‐pyrazol‐5‐yl)ethanone oxime (H2PzOx) with copper(II) chloride in the presence of pyridine afforded a binuclear discrete [Cu2(HPzOx)2Cl2py2] complex, which was characterized by Fourier transform–IR and electron paramagnetic resonance (EPR) spectra, magnetochemistry and ...


Anomalous X‐ray diffraction study of Pr‐substituted BaCeO3 − δ

03.08.2015 | Juan F. Basbus, Alberto Caneiro, Leopoldo Suescun, Diego G. Lamas, Liliana V. Mogni, Acta Crystallographica Section B, 2015

The effect of Pr doping on the crystal structure and site occupancy was studied for the nominally synthesized BaCe1 − xPrxO3 − δ (x = 0, 0.2, 0.4, 0.6 and 0.8) perovskites using anomalous X‐ray powder diffraction (AXRD) data and Rietveld analysis. Crystal structure parameters were accurately ...


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