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Title: Materials Data on CaSnS3 by Materials Project

Abstract

CaSnS3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.92–3.25 Å. In the second 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 2.79–3.47 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six SnS4 tetrahedra and an edgeedge with one CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.00 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6more » octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1100335
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; CaSnS3; Ca-S-Sn
OSTI Identifier:
1747893
DOI:
https://doi.org/10.17188/1747893

Citation Formats

The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747893.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1747893
The Materials Project. 2020. "Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1747893. https://www.osti.gov/servlets/purl/1747893. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747893,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first 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 2.92–3.25 Å. In the second 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 2.79–3.47 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with six SnS4 tetrahedra and an edgeedge with one CaS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.86–3.00 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–S bond distances ranging from 2.36–2.46 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent CaS6 octahedra and corners with two SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–70°. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ca2+ and one Sn4+ atom. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Ca2+ and two Sn4+ atoms.},
doi = {10.17188/1747893},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}