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Title: Materials Data on Ca3Sn2S7 by Materials Project

Abstract

Ca3Sn2S7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 cuboctahedra that share edges with four equivalent CaS8 cuboctahedra and edges with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.69 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with five equivalent SnS6 octahedra and edges with four equivalent CaS8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Sn–S bond distances ranging from 2.40–2.61 Å. There are three 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 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-866849
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; Ca3Sn2S7; Ca-S-Sn
OSTI Identifier:
1311712
DOI:
https://doi.org/10.17188/1311712

Citation Formats

The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311712.
The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1311712
The Materials Project. 2020. "Materials Data on Ca3Sn2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1311712. https://www.osti.gov/servlets/purl/1311712. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1311712,
title = {Materials Data on Ca3Sn2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Sn2S7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 cuboctahedra that share edges with four equivalent CaS8 cuboctahedra and edges with eight equivalent SnS6 octahedra. All Ca–S bond lengths are 3.28 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to five S2- atoms. There are one shorter (2.69 Å) and four longer (3.15 Å) Ca–S bond lengths. Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share corners with five equivalent SnS6 octahedra and edges with four equivalent CaS8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Sn–S bond distances ranging from 2.40–2.61 Å. There are three 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 6-coordinate geometry to four Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a linear geometry to one Ca2+ and one Sn4+ atom.},
doi = {10.17188/1311712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}