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Title: Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with ten equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ca–S bond distances ranging from 2.77–3.03 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent CaS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Sn–S bond distances ranging from 2.50–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with seven equivalent SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa3Sn tetrahedra, and edges with five equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- ismore » bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with seven equivalent SCa3Sn tetrahedra, corners with seven equivalent SCa3Sn2 trigonal bipyramids, and edges with three equivalent SCa3Sn2 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-866883
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:
1311723
DOI:
https://doi.org/10.17188/1311723

Citation Formats

The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311723.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311723
The Materials Project. 2020. "Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311723. https://www.osti.gov/servlets/purl/1311723. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311723,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SnS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent SnS6 octahedra, corners with ten equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, edges with two equivalent SnS6 octahedra, and a faceface with one SnS6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ca–S bond distances ranging from 2.77–3.03 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent SnS6 octahedra, edges with four equivalent CaS6 octahedra, and faces with two equivalent CaS6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Sn–S bond distances ranging from 2.50–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted SCa3Sn2 trigonal bipyramids that share corners with seven equivalent SCa3Sn tetrahedra, corners with two equivalent SCa3Sn2 trigonal bipyramids, edges with three equivalent SCa3Sn tetrahedra, and edges with five equivalent SCa3Sn2 trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted SCa3Sn tetrahedra that share corners with seven equivalent SCa3Sn tetrahedra, corners with seven equivalent SCa3Sn2 trigonal bipyramids, and edges with three equivalent SCa3Sn2 trigonal bipyramids.},
doi = {10.17188/1311723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}