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Title: Materials Data on CaSn4S9 by Materials Project

Abstract

CaSn4S9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Sn–S bond distances ranging from 2.55–2.85 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sn–S bond distances ranging from 2.52–2.84 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded to four Sn4+ atoms to form edge-sharing SSn4 trigonal pyramids. In themore » fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1100380
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; CaSn4S9; Ca-S-Sn
OSTI Identifier:
1733117
DOI:
https://doi.org/10.17188/1733117

Citation Formats

The Materials Project. Materials Data on CaSn4S9 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1733117.
The Materials Project. Materials Data on CaSn4S9 by Materials Project. United States. doi:https://doi.org/10.17188/1733117
The Materials Project. 2018. "Materials Data on CaSn4S9 by Materials Project". United States. doi:https://doi.org/10.17188/1733117. https://www.osti.gov/servlets/purl/1733117. Pub date:Sun Jul 08 00:00:00 EDT 2018
@article{osti_1733117,
title = {Materials Data on CaSn4S9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSn4S9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–3.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Sn–S bond distances ranging from 2.55–2.85 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Sn–S bond distances ranging from 2.52–2.84 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded to four Sn4+ atoms to form edge-sharing SSn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn4+ atoms.},
doi = {10.17188/1733117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}