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Title: Crystal structure of the thortveitite-related M phase, (MnxZn1-x)2V2O7(0.75 < x < 0.913): A combined synchrotron powder and single-crystal X-ray study.
Authors: Knowles K.M.
Sil A.
StÃger B.
Weil M.
Published in: Acta Crystallographica Section C: Structural Chemistry
Abstract: The determination of the crystal structure of the M phase, ((MnxZn1-x)2V2O7(0.75 < x < 0.913), in the pseudobinary Mn2V2O7-Zn2V2O7system for x ≃ 0.8 shows that the previously published triclinic unit-cell parameters for this thortveitite-related phase do not describe a true lattice for this phase. Instead, single-crystal X-ray data and Rietveld refinement of synchrotron X-ray powder data show that the M phase has a different triclinic structure in the space group P-1 with Z = 2. As prior work has suggested, the crystal structure can be described as a distorted version of the thortveitite crystal structure of β-Mn2V2O7. A twofold superstructure in diffraction patterns of crystals of the M phase used for single-crystal X-ray diffraction work arises from twinning by reticular pseudomerohedry. This superstructure can be described as a commensurate modulation of a pseudo-monoclinic basis structure closely related to the crystal structure of β-Mn2V2O7. In comparison with the distortions introduced when β-Mn2V2O7transforms at low temperature to α-Mn2V2O7, the distortions which give rise to the M phase from the β-Mn2V2O7prototype are noticeably less pronounced. © 2018 International Union of Crystallography.
Citation: Acta Crystallographica Section C: Structural Chemistry (2018), 74(10): 1079-1087
Issue Date: 2018
Publisher: Wiley-Blackwell
Keywords: Crystal structure
Manganese zinc divanadate
Powder diffraction
ISSN: 20532296
Author Scopus IDs: 7005635256
Author Affiliations: Knowles, K.M., Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge, CB3 0HE, United Kingdom
Sil, A., Department of Metallurgical and Materials Engineering, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand 247 667, India
Stöger, B., X-ray Centre, TU Wien, Getreidemarkt 9, Vienna, A-1060, Austria
Weil, M., Institute for Chemical Technologies and Analytics, Division of Structural Chemistry, TU Wien, Getreidemarkt 9/164-SC, Vienna, A-1060, Austria
Funding Details: Funding for this research was provided by: Royal Society (joint international exchange programme award to AS); British Council, New Delhi (UKIERI project No. SA07-0052 to KK and AS).
Corresponding Author: Knowles, K.M.; Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, United Kingdom; email:
Appears in Collections:Journal Publications [MT]

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