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DOE OSTI · 1318154

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 octahedra tilt angles range from 52–66°. All Ca–S bond lengths are 2.64 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. There are four shorter (2.47 Å) and two longer (2.50 Å) V–S bond lengths. 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/10.17188/1318154

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DOE OSTI2026

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