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Title: Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.

Authors:
Publication Date:
Other Number(s):
mp-866811
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; CaSnS3; Ca-S-Sn
OSTI Identifier:
1311691
DOI:
https://doi.org/10.17188/1311691

Citation Formats

The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311691.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311691
The Materials Project. 2020. "Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311691. https://www.osti.gov/servlets/purl/1311691. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1311691,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.94–3.14 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.48–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa4Sn square pyramids.},
doi = {10.17188/1311691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}