U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSn2S5 by Materials Project
Abstract
CaSn2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.87–3.26 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 2.84–3.49 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.52 Å) and four longer (2.63 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–S bond distances ranging from 2.54–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1100368
- 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; CaSn2S5; Ca-S-Sn
- OSTI Identifier:
- 1692738
- DOI:
- https://doi.org/10.17188/1692738
Citation Formats
The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1692738.
The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1692738
The Materials Project. 2018.
"Materials Data on CaSn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1692738. https://www.osti.gov/servlets/purl/1692738. Pub date:Sun Jul 08 00:00:00 EDT 2018
@article{osti_1692738,
title = {Materials Data on CaSn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSn2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.87–3.26 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 2.84–3.49 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.52 Å) and four longer (2.63 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent SnS6 octahedra and corners with four SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–S bond distances ranging from 2.54–2.62 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two SnS6 octahedra and corners with four SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sn–S bond distances ranging from 2.51–2.76 Å. In the fourth Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Sn–S bond distances ranging from 2.40–2.44 Å. In the fifth Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Sn–S bond distances ranging from 2.41–2.43 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the fifth S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms. In the eighth S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms. In the ninth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 tetrahedra. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Sn4+ atoms.},
doi = {10.17188/1692738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Jul 08 00:00:00 EDT 2018},
month = {Sun Jul 08 00:00:00 EDT 2018}
}