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Title: Materials Data on Ca2SnS4 by Materials Project

Abstract

Ca2SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with six CaS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.70–2.97 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with four CaS6 octahedra, and edges with four equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.64–2.94 Å. Sn4+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight CaS6 octahedra, edges with five CaS6 octahedra, edges with two equivalent SnS7 pentagonal bipyramids, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread ofmore » Sn–S bond distances ranging from 2.68–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted edge-sharing SCa3Sn2 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-866496
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:
1311580
DOI:
https://doi.org/10.17188/1311580

Citation Formats

The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1311580.
The Materials Project. Materials Data on Ca2SnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311580
The Materials Project. 2017. "Materials Data on Ca2SnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311580. https://www.osti.gov/servlets/purl/1311580. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1311580,
title = {Materials Data on Ca2SnS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SnS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with six CaS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.70–2.97 Å. In the second Ca2+ site, Ca2+ is bonded to six S2- atoms to form distorted CaS6 octahedra that share corners with three equivalent CaS6 octahedra, corners with four equivalent SnS7 pentagonal bipyramids, edges with four CaS6 octahedra, and edges with four equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ca–S bond distances ranging from 2.64–2.94 Å. Sn4+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight CaS6 octahedra, edges with five CaS6 octahedra, edges with two equivalent SnS7 pentagonal bipyramids, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Sn–S bond distances ranging from 2.68–2.89 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the third S2- site, S2- is bonded to three Ca2+ and two equivalent Sn4+ atoms to form distorted edge-sharing SCa3Sn2 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Sn4+ atoms.},
doi = {10.17188/1311580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}