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Title: Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.35 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.32 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn trigonal pyramids that share corners with three equivalent SCa4Sn trigonal bipyramids, corners with two equivalent SCa3Sn trigonal pyramids, and edges with two equivalent SCa4Sn trigonal bipyramids. In the second S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with four equivalent SCa4Sn trigonal bipyramids, corners with three equivalent SCa3Sn trigonal pyramids, and edges with two equivalent SCa3Sn trigonal pyramids. In the third S2- site, S2- is bondedmore » in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-866810
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; Ca2SnS4; Ca-S-Sn
OSTI Identifier:
1311690
DOI:
https://doi.org/10.17188/1311690

Citation Formats

The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311690.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311690
The Materials Project. 2020. "Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311690. https://www.osti.gov/servlets/purl/1311690. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311690,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SnS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.35 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.32 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form SCa3Sn trigonal pyramids that share corners with three equivalent SCa4Sn trigonal bipyramids, corners with two equivalent SCa3Sn trigonal pyramids, and edges with two equivalent SCa4Sn trigonal bipyramids. In the second S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with four equivalent SCa4Sn trigonal bipyramids, corners with three equivalent SCa3Sn trigonal pyramids, and edges with two equivalent SCa3Sn trigonal pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom.},
doi = {10.17188/1311690},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}