U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3SnS5 by Materials Project
Abstract
Ca3SnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Ca–S bond lengths are 3.26 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 2.77–3.23 Å. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-866830
- 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; Ca3SnS5; Ca-S-Sn
- OSTI Identifier:
- 1311704
- DOI:
- https://doi.org/10.17188/1311704
Citation Formats
The Materials Project. Materials Data on Ca3SnS5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1311704.
The Materials Project. Materials Data on Ca3SnS5 by Materials Project. United States. doi:https://doi.org/10.17188/1311704
The Materials Project. 2017.
"Materials Data on Ca3SnS5 by Materials Project". United States. doi:https://doi.org/10.17188/1311704. https://www.osti.gov/servlets/purl/1311704. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1311704,
title = {Materials Data on Ca3SnS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3SnS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to eight equivalent S2- atoms. All Ca–S bond lengths are 3.26 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 2.77–3.23 Å. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom.},
doi = {10.17188/1311704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}