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Title: Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.06 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn4+ atom.

Publication Date:
Other Number(s):
mp-1100345
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; CaSnS3; Ca-S-Sn
OSTI Identifier:
1728934
DOI:
https://doi.org/10.17188/1728934

Citation Formats

The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728934.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1728934
The Materials Project. 2020. "Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1728934. https://www.osti.gov/servlets/purl/1728934. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728934,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.06 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.43–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sn4+ atom.},
doi = {10.17188/1728934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}