Materials Data on Ca5Sn3S11 by Materials Project
Abstract
Ca5Sn3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra and corners with six SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.78–3.04 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1100378
- 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; Ca5Sn3S11; Ca-S-Sn
- OSTI Identifier:
- 1738337
- DOI:
- https://doi.org/10.17188/1738337
Citation Formats
The Materials Project. Materials Data on Ca5Sn3S11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738337.
The Materials Project. Materials Data on Ca5Sn3S11 by Materials Project. United States. doi:https://doi.org/10.17188/1738337
The Materials Project. 2020.
"Materials Data on Ca5Sn3S11 by Materials Project". United States. doi:https://doi.org/10.17188/1738337. https://www.osti.gov/servlets/purl/1738337. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738337,
title = {Materials Data on Ca5Sn3S11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Sn3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.11 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.17 Å. In the third Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with two equivalent CaS6 octahedra and corners with six SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.78–3.04 Å. In the fourth Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with two equivalent CaS6 octahedra, corners with six SnS4 tetrahedra, and an edgeedge with one CaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ca–S bond distances ranging from 2.83–2.90 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.15 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 tetrahedra that share corners with four CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.37–2.52 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CaS6 octahedra and a cornercorner with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Sn–S bond distances ranging from 2.37–2.48 Å. In the third Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six CaS6 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the seventh S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of edge and corner-sharing SCa3Sn tetrahedra. In the eighth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn tetrahedra. In the ninth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form distorted corner-sharing SCa3Sn trigonal pyramids. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom.},
doi = {10.17188/1738337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}