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Title: Materials Data on Ca4SnS6 by Materials Project

Abstract

Ca4SnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share faces with two equivalent SnS6 octahedra. All Ca–S bond lengths are 2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ca–S bond distances ranging from 2.96–3.22 Å. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share faces with two equivalent CaS6 pentagonal pyramids. All Sn–S bond lengths are 2.56 Å. S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866871
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; Ca4SnS6; Ca-S-Sn
OSTI Identifier:
1311721
DOI:
https://doi.org/10.17188/1311721

Citation Formats

The Materials Project. Materials Data on Ca4SnS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311721.
The Materials Project. Materials Data on Ca4SnS6 by Materials Project. United States. doi:https://doi.org/10.17188/1311721
The Materials Project. 2020. "Materials Data on Ca4SnS6 by Materials Project". United States. doi:https://doi.org/10.17188/1311721. https://www.osti.gov/servlets/purl/1311721. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1311721,
title = {Materials Data on Ca4SnS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4SnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share faces with two equivalent SnS6 octahedra. All Ca–S bond lengths are 2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ca–S bond distances ranging from 2.96–3.22 Å. Sn4+ is bonded to six equivalent S2- atoms to form SnS6 octahedra that share faces with two equivalent CaS6 pentagonal pyramids. All Sn–S bond lengths are 2.56 Å. S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.},
doi = {10.17188/1311721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}