U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSnS3 by Materials Project
Abstract
CaSnS3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted q6 geometry to nine equivalent S2- atoms. There are six shorter (3.39 Å) and three longer (3.51 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.56 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.52 Å) and three longer (2.57 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Sn4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-866951
- 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:
- 1311730
- DOI:
- https://doi.org/10.17188/1311730
Citation Formats
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311730.
The Materials Project. Materials Data on CaSnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1311730
The Materials Project. 2020.
"Materials Data on CaSnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1311730. https://www.osti.gov/servlets/purl/1311730. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311730,
title = {Materials Data on CaSnS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnS3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted q6 geometry to nine equivalent S2- atoms. There are six shorter (3.39 Å) and three longer (3.51 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent S2- atoms to form face-sharing SnS6 octahedra. All Sn–S bond lengths are 2.56 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of corner and face-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.52 Å) and three longer (2.57 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and two Sn4+ atoms.},
doi = {10.17188/1311730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}