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Title: Materials Data on Ca(NiS2)4 by Materials Project

Abstract

Ca(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–S bond lengths are 2.26 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six NiS6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Ni–S bond lengths. 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 Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

Publication Date:
Other Number(s):
mvc-11277
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(NiS2)4; Ca-Ni-S
OSTI Identifier:
1318161
DOI:
https://doi.org/10.17188/1318161

Citation Formats

The Materials Project. Materials Data on Ca(NiS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318161.
The Materials Project. Materials Data on Ca(NiS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1318161
The Materials Project. 2020. "Materials Data on Ca(NiS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1318161. https://www.osti.gov/servlets/purl/1318161. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318161,
title = {Materials Data on Ca(NiS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–S bond lengths are 2.26 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six NiS6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Ni–S bond lengths. 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 Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.},
doi = {10.17188/1318161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}