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Title: Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.23 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted face-sharing SCa4Sn2 octahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866829
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; Ca2SnS4; Ca-S-Sn
OSTI Identifier:
1311703
DOI:
https://doi.org/10.17188/1311703

Citation Formats

The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1311703.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311703
The Materials Project. 2017. "Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311703. https://www.osti.gov/servlets/purl/1311703. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1311703,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.76–3.23 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted face-sharing SCa4Sn2 octahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.},
doi = {10.17188/1311703},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}