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

Abstract

Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mvc-14449
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca(NiS2)4; Ca-Ni-S
OSTI Identifier:
1319141
DOI:
https://doi.org/10.17188/1319141

Citation Formats

The Materials Project. Materials Data on Ca(NiS2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319141.
The Materials Project. Materials Data on Ca(NiS2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1319141
The Materials Project. 2020. "Materials Data on Ca(NiS2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1319141. https://www.osti.gov/servlets/purl/1319141. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1319141,
title = {Materials Data on Ca(NiS2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(NiS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.},
doi = {10.17188/1319141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}