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American Mineralogist, Volume 95, pages 519–526, 2010 0003-004X/10/0004–519$05.00/DOI: 10.2138/am.2010.3276 519 Combined single-crystal X-ray and neutron powder diffraction structure analysis exemplified through full structure determinations of framework and layer beryllate minerals Jennifer A. Armstrong,1 Henrik friis,2 AlexAndrA lieb,1,* AdriAn A. fincH,2 And mArk t. Weller1,† 1School of Chemistry, University of Southampton, Highfield, Southampton, Hampshire SO17 1BJ, U.K. 2School of Geography and Geosciences, Irvine Building, University of St

The restrained Rietveld refinement of modulated trivalent metal polyphosphates M(PO3)3 Ludmila S. Ivashkevich*, Alexander S. Lyakhov and Anatoly F. Selevich Physico-Chemical Research Institute of Belarusian State University, Leningradskaya 14, Minsk, 220030, Belarus Received November 27, 2009; accepted April 28, 2010 Powder diffraction structure analysis / Modulated structures / Polyphosphates / X-ray diffraction Abstract. Room temperature X-ray powder diffraction data were used to investigate modulated crystal structures of two monoclinic polyphosphates of

Two isostructural manganese(III) diphosphates, acid a-MnHP2O7 and double MnLiP2O7: crystal structure determination from X-ray powder diffraction data Ludmila S. Ivashkevich*, Kirill A. Selevich, Anatoly I. Lesnikovich, Anatoly F. Selevich and Alexander S. Lyakhov Physico-Chemical Research Institute of Belarusian State University, Leningradskaya 14, Minsk, 220050, Belarus Received May 9, 2005; accepted June 21, 2005 Diphosphates / Powder diffraction structure analysis / X-ray diffraction Abstract. Ab initio crystal structure determination of the a form of MnHP2O7

/ Synthesis / Powder diffraction structure analysis / X-ray diffraction / NMR / FTIR Abstract. Partial substitution of aluminium with gallium in the Na8[Al1yGaySiO4]6(NO2)2 sodalite system (y ¼ 0–1) revealed an extensive isomorphous miscibility. Each com- position (y ¼ 0–1) is isotypic to either the alumosilicate or gallosilicate end members (y ¼ 0 or 1, respectively). The Al/Ga ratio was controlled by selective initial stoichiome- tries in the direct hydrothermal syntheses. The samples were investigated by X-ray powder diffraction, SEM, FTIR and 29Si MAS NMR spectroscopies

The low-temperature structure of nopinone Luca PalinI, 1, Michela BrunelliI, Jonathan P. WrightI, Philip PattisonII, III and Andrew N. Fitch*, I, IV I ESRF, BP 220, 38043 Grenoble Cedex, France II SNBL-ESRF, BP 220, 38043 Grenoble Cedex, France III Ecole Polytechnique Fédérale de Lausanne (EPFL), Laboratoire de Cristallographie, 1015 Lausanne, Switzerland IV Department of Chemistry, Keele University, ST5 5BG, UK Received June 26, 2008; accepted September 8, 2008 Phase transition / Powder diffraction structure analysis / X-ray diffraction / Nopinone / Low

The crystal structure of Sr-hardystonite, Sr2ZnSi2O7 Matteo Ardit*, I, Giuseppe CrucianiI and Michele DondiII I Earth Science Department, University of Ferrara, Via Saragat 1, 44100 Ferrara, Italy II Institute of Science and Technology for Ceramics (ISTEC – CNR), Via Granarolo 64, 48018 Faenza, Italy Received February 9, 2010; accepted April 26, 2010 Melilites / Hardystonite / X-ray diffraction / Rietveld refinement / Powder diffraction structure analysis Abstract. A synthetic strontium isomorph (Sr2ZnSi2O7) of the hardystonite structure (Ca2ZnSi2O7) was investi

Hahn-Meitner-Institut GmbH, Glienicker Str. 100, 14109 Berlin, Germany Received April 21, 2010; accepted June 22, 2010 Phase transition / Hexachloridoantimonic acid / Deuterium bonds / Powder diffraction structure analysis / X-ray diffraction / Neutron diffraction Abstract. The crystal structure of the low-temperature form of (D5O2)[SbCl6] has been investigated using X-ray and neutron diffraction on powder samples and compared with the high-temperature phase. At 40 K in space group C2/c the lattice parameters are a ¼ 11.938(1), b ¼ 6.8968(4), c ¼ 12.996(1) A, b ¼ 115

-577, Korea Received March 1, 2011; accepted August 11, 2011 Arbidol1 / Powder diffraction structure analysis / Single crystal structure analysis / X-ray diffraction Abstract. Crystal structures of two compounds – 1- methyl-2-phenylthiomethyl-3-carbethoxy-4-dimetylamino- methyl-5-hydroxy-6-bromoindole (1) and its hydrochloride monohydrate (2), known also as antiviral drug arbidol1, were determined from single-crystal and powder diffrac- tion data, respectively. In 1, the hydroxyl and dimethyl- amino groups are involved in a strong intramolecular O– H . . . N hydrogen bond

, Germany IV TU Darmstadt, Material- und Geowissenschaften, Strukturforschung, Petersenstrasse 23, 64287 Darmstadt, Germany V Universität Bonn, Institut für Physikalische und Theoretische Chemie, Wegelerstr. 12, 53115 Bonn, Germany Received August 10, 2009; accepted September 28, 2009 Anion deficient fluorite / DFT calculations / Zirconium scandium oxide / Powder diffraction structure analysis / Neutron scattering Abstract. Powder neutron diffraction was used to inves- tigate Zr10Sc4O26, the so called g-phase in the zirconia scandia system. This fluorite related anion

/ Pseudopolymorphism / Powder diffraction structure analysis / X-ray diffraction Abstract. The compound N,N0-1,4-phenylene-bis(3-oxo- butanamide) is an industrial intermediate used in the synthesis of azo pigments. Crystallisation experiments only led to the dihydrate form; drying the dihydrate at 120 C leads to an anhy- drous form, but suitable single crystals of the anhydrous form could not be grown. Therefore, its crystal structure was determined from laboratory powder diffraction data. The structure was solved by real-space methods using the program DASH and refined by the