U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSnS3 by Materials Project
Abstract
CaSnS3 crystallizes in the monoclinic P2_1 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 2.82–2.97 Å. In the second 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 2.81–3.26 Å. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 hexagonal pyramids that share corners with two equivalent CaS7 hexagonal pyramids, corners with three equivalent SnS5 square pyramids, corners with three equivalent SnS5 trigonal bipyramids, and an edgeedge with one SnS5 square pyramid. There are a spread of Ca–S bond distances ranging from 2.77–3.02 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with three equivalent CaS7 hexagonal pyramids and an edgeedge with one SnS5 square pyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-866504
- 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:
- 1311584
- DOI:
- https://doi.org/10.17188/1311584
Citation Formats
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311584.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311584
The Materials Project. 2020.
"Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311584. https://www.osti.gov/servlets/purl/1311584. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311584,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 crystallizes in the monoclinic P2_1 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 2.82–2.97 Å. In the second 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 2.81–3.26 Å. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 hexagonal pyramids that share corners with two equivalent CaS7 hexagonal pyramids, corners with three equivalent SnS5 square pyramids, corners with three equivalent SnS5 trigonal bipyramids, and an edgeedge with one SnS5 square pyramid. There are a spread of Ca–S bond distances ranging from 2.77–3.02 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share corners with three equivalent CaS7 hexagonal pyramids and an edgeedge with one SnS5 square pyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.64 Å. In the second Sn4+ site, Sn4+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–2.74 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with three equivalent CaS7 hexagonal pyramids, an edgeedge with one CaS7 hexagonal pyramid, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.68–3.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the third S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. The S–S bond length is 2.09 Å. In the fifth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.16 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom.},
doi = {10.17188/1311584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}