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Title: Materials Data on Ca5Sn8S21 by Materials Project

Abstract

Ca5Sn8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.83–3.51 Å. In the second Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share corners with seven SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.80–3.02 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.98–3.37 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.45 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and a cornercorner with one CaS5 trigonal bipyramid. There are two shorter (2.38 Å) and twomore » longer (2.47 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.35–2.46 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.34–2.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1100706
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; Ca5Sn8S21; Ca-S-Sn
OSTI Identifier:
1719914
DOI:
https://doi.org/10.17188/1719914

Citation Formats

The Materials Project. Materials Data on Ca5Sn8S21 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1719914.
The Materials Project. Materials Data on Ca5Sn8S21 by Materials Project. United States. doi:https://doi.org/10.17188/1719914
The Materials Project. 2018. "Materials Data on Ca5Sn8S21 by Materials Project". United States. doi:https://doi.org/10.17188/1719914. https://www.osti.gov/servlets/purl/1719914. Pub date:Tue Jul 10 00:00:00 EDT 2018
@article{osti_1719914,
title = {Materials Data on Ca5Sn8S21 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Sn8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 2.83–3.51 Å. In the second Ca2+ site, Ca2+ is bonded to five S2- atoms to form distorted CaS5 trigonal bipyramids that share corners with seven SnS4 tetrahedra. There are a spread of Ca–S bond distances ranging from 2.80–3.02 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.98–3.37 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.37–2.45 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and a cornercorner with one CaS5 trigonal bipyramid. There are two shorter (2.38 Å) and two longer (2.47 Å) Sn–S bond lengths. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.35–2.46 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three SnS4 tetrahedra and corners with two equivalent CaS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.34–2.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and one Sn4+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom.},
doi = {10.17188/1719914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}