U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaSn2S5 by Materials Project
Abstract
CaSn2S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.53 Å) Ca–S bond lengths. 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 2.85–3.37 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramids that share corners with two equivalent SnS6 octahedra, corners with two equivalent SnS6 pentagonal pyramids, a cornercorner with one SCa2Sn2S trigonal bipyramid, and edges with three equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Sn–S bond distances ranging from 2.62–2.82 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sn–S bond distances ranging from 2.58–3.02 Å. In the third Sn4+ site, Sn4+ is bonded to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1100364
- 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:
- 1692457
- DOI:
- https://doi.org/10.17188/1692457
Citation Formats
The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States: N. p., 2018.
Web. doi:10.17188/1692457.
The Materials Project. Materials Data on CaSn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1692457
The Materials Project. 2018.
"Materials Data on CaSn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1692457. https://www.osti.gov/servlets/purl/1692457. Pub date:Sun Jul 08 00:00:00 EDT 2018
@article{osti_1692457,
title = {Materials Data on CaSn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSn2S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.53 Å) Ca–S bond lengths. 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 2.85–3.37 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 pentagonal pyramids that share corners with two equivalent SnS6 octahedra, corners with two equivalent SnS6 pentagonal pyramids, a cornercorner with one SCa2Sn2S trigonal bipyramid, and edges with three equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Sn–S bond distances ranging from 2.62–2.82 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sn–S bond distances ranging from 2.58–3.02 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Sn–S bond distances ranging from 2.51–3.08 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+, two Sn4+, and one S2- atom to form distorted SCa2Sn2S trigonal bipyramids that share a cornercorner with one SnS6 pentagonal pyramid and corners with two equivalent SCa2Sn2S trigonal bipyramids. The S–S bond length is 2.08 Å. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Sn4+, and one S2- atom.},
doi = {10.17188/1692457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Jul 08 00:00:00 EDT 2018},
month = {Sun Jul 08 00:00:00 EDT 2018}
}