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DOE OSTI · 1318918

Materials Data on Ca(VS2)2 by Materials Project

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Abstract

Ca(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.63 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent VS6 octahedra. All V–S bond lengths are 2.48 Å. S2- is bonded to one Ca2+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SCaV3 tetrahedra.

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36 MATERIALS SCIENCECa(VS2)2Ca-S-Vcrystal structure

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2020-05-03. Materials Data on Ca(VS2)2 by Materials Project. https://doi.org/10.17188/1318918

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