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DOE OSTI · 1318208

Materials Data on Ca(CrS2)2 by Materials Project

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Abstract

Ca(CrS2)2 is Spinel structured and crystallizes in the cubic Fd-3m 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 CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.64 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.45 Å. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.

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36 MATERIALS SCIENCECa(CrS2)2Ca-Cr-Scrystal structure

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2020-08-03. Materials Data on Ca(CrS2)2 by Materials Project. https://doi.org/10.17188/1318208

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