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Crystal chemistry of the variscite and metavariscite groups: Crystal structures of synthetic CrAsO4⋅2H2O, TlPO4⋅2H2O, MnSeO4⋅2H2O, CdSeO4⋅2H2O and natural bonacinaite, ScAsO4⋅2H2O

Published online by Cambridge University Press:  08 July 2020

Uwe Kolitsch Open the ORCID record for Uwe Kolitsch [Opens in a new window] ,
Matthias Weil Open the ORCID record for Matthias Weil [Opens in a new window] ,
Vadim M. Kovrugin Open the ORCID record for Vadim M. Kovrugin [Opens in a new window]  and
Sergey V. Krivovichev Open the ORCID record for Sergey V. Krivovichev [Opens in a new window]
Uwe Kolitsch*
Affiliation:
Mineralogisch-Petrographische Abt., Naturhistorisches Museum, Burgring 7, A-1010Wien, Austria Institut für Mineralogie und Kristallographie, Universität Wien, Althanstrasse 14, A-1090Wien, Austria
Matthias Weil
Affiliation:
Institut für Chemische Technologien und Analytik, Bereich Strukturchemie, Technische Universität Wien, Getreidemarkt 9/164-SC, A-1060Wien, Austria
Vadim M. Kovrugin
Affiliation:
Department of Crystallography, Institute of Earth Sciences, St. Petersburg State University, 199034St. Petersburg, Russia ICMCB-CNRS, Université de Bordeaux, Bordeaux INP, UMR 5026, 33600Pessac Cedex, France
Sergey V. Krivovichev
Affiliation:
Department of Crystallography, Institute of Earth Sciences, St. Petersburg State University, 199034St. Petersburg, Russia Nanomaterials Research Center, Kola Science Center, Russian Academy of Sciences, Fersmana 14, 184209Apatity, Russia
*
*Author for correspondence: Uwe Kolitsch, Email: [email protected]
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Abstract

We report the crystal structures of four synthetic members of the variscite group (space group type Pbca) and of bonacinaite, the first naturally occurring scandium arsenate member of the metavariscite group. All structures were determined using single-crystal X-ray intensity data. The following members were all synthesised under either mild hydrothermal conditions or by wet-chemical methods (<90°C). CrAsO4⋅2H2O (deep green): a = 8.894(2), b = 9.946(2), c = 10.206(2) Å and V = 902.8(3) Å3; R1 = 2.14%. Tl3+PO4⋅2H2O (colourless): a = 10.2848(7), b = 8.8578(6), c = 10.3637(7) Å and V = 944.14(11) Å3 (data at –173°C); R1 = 2.56%. MnSeO4⋅2H2O (pale pink): a = 10.441(2), b = 9.2410(18), c = 10.552(2) Å and V = 1018.1(3) Å3; R1 = 2.19%. A different method of preparation of MnSeO4⋅2H2O yielded crystals with very similar unit-cell parameters, a = 10.4353(5), b = 9.2420(5) and c = 10.5349(6) Å; R1 = 2.25%. CdSeO4⋅2H2O (colourless) has a = 10.481(1), b = 9.416(1), c = 10.755(1) Å and V = 1061.4(2) Å3; R1 = 1.53%. The thermal behaviour of the two selenate members was studied by a combination of DSC and TG, supplemented by PXRD. Bonacinaite (IMA2018-056), metavariscite-type natural (Sc,Al)(As,P)O4⋅2H2O (ideally ScAsO4⋅2H2O), crystallises in the space group P21/n, with a = 5.533(1), b = 10.409(2), c = 9.036(2) Å, β = 91.94(3)° and V = 520.11(18) Å3; R1 = 3.66%. The structural formula, supported by chemical analysis, is (Sc0.807(1)Al0.193)(As0.767(7)P0.233)O4⋅2H2O. All structures are based on frameworks built by corner-sharing of TO4 tetrahedra (T = P5+, As5+ or Se6+) with MO4(H2O)2 (M = Mn2+, Cd2+, Cr3+, Sc3+ or Tl3+) octahedra. The flexible frameworks are reinforced by partly bifurcated, strong to weak hydrogen bonds.

The crystal chemistry of all known synthetic and natural members of the variscite and metavariscite groups is discussed and compared, and the relative stabilities are evaluated. With the aid of the COMPSTRU program (Bilbao Crystallographic Server), a quantitative comparison of the crystal structures in both groups is given. Calculations of the structural and topological complexity reveal that the metavariscite structure type is structurally and topologically simpler than that of variscite. It is suggested that metavariscite and phosphosiderite are metastable kinetically stabilised phases, in contrast to thermodynamically stable variscite and strengite, respectively. The 3D frameworks of the members of both groups have been shown to be potential electrode materials for rechargeable Li ion batteries.

Keywords

chromium arsenate dihydratescandium arsenate dihydratethallium(III) phosphate dihydratemanganese selenate dihydratecadmium selenate dihydratecrystal structurevariscite groupmetavariscite groupcrystal chemistrystabilitystructural complexityelectrode materialsLi ion batteries
Type
Article
Information
Mineralogical Magazine , Volume 84 , Issue 4 , August 2020 , pp. 568 - 583
Copyright
Copyright © Mineralogical Society of Great Britain and Ireland 2020

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Footnotes

Associate Editor: Oleg I Siidra

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