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Title: Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.82–2.87 Å. In the second Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (2.71 Å) and two longer (2.72 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CaS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2-more » is bonded to two Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-866943
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:
1311729
DOI:
https://doi.org/10.17188/1311729

Citation Formats

The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311729.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311729
The Materials Project. 2020. "Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311729. https://www.osti.gov/servlets/purl/1311729. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311729,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SnS4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.82–2.87 Å. In the second Ca2+ site, Ca2+ is bonded to four S2- atoms to form CaS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (2.71 Å) and two longer (2.72 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CaS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.67 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCa2Sn2 trigonal pyramids.},
doi = {10.17188/1311729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}