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Title: Materials Data on Ca(CrS2)2 by Materials Project

Abstract

Ca(CrS2)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 CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Ca–S bond lengths are 2.65 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. There are four shorter (2.45 Å) and two longer (2.46 Å) Cr–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.

Publication Date:
Other Number(s):
mvc-11253
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(CrS2)2; Ca-Cr-S
OSTI Identifier:
1318150
DOI:
10.17188/1318150

Citation Formats

The Materials Project. Materials Data on Ca(CrS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318150.
The Materials Project. Materials Data on Ca(CrS2)2 by Materials Project. United States. doi:10.17188/1318150.
The Materials Project. 2020. "Materials Data on Ca(CrS2)2 by Materials Project". United States. doi:10.17188/1318150. https://www.osti.gov/servlets/purl/1318150. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1318150,
title = {Materials Data on Ca(CrS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(CrS2)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 CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Ca–S bond lengths are 2.65 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. There are four shorter (2.45 Å) and two longer (2.46 Å) Cr–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.},
doi = {10.17188/1318150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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