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Title: Materials Data on Ca(CoS2)4 by Materials Project

Abstract

Ca(CoS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ca–S bond lengths are 2.77 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. There are two shorter (2.26 Å) and four longer (2.28 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Co–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.

Publication Date:
Other Number(s):
mvc-14448
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(CoS2)4; Ca-Co-S
OSTI Identifier:
1319140
DOI:
https://doi.org/10.17188/1319140

Citation Formats

The Materials Project. Materials Data on Ca(CoS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319140.
The Materials Project. Materials Data on Ca(CoS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1319140
The Materials Project. 2020. "Materials Data on Ca(CoS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1319140. https://www.osti.gov/servlets/purl/1319140. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1319140,
title = {Materials Data on Ca(CoS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(CoS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Ca–S bond lengths are 2.77 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. There are two shorter (2.26 Å) and four longer (2.28 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Co–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.},
doi = {10.17188/1319140},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}