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Title: Materials Data on Ca3Sn2S7 by Materials Project

Abstract

Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.10–3.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–2.93 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sn–S bond distances ranging from 2.47–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-866873
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:
1311722
DOI:
https://doi.org/10.17188/1311722

Citation Formats

The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311722.
The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1311722
The Materials Project. 2020. "Materials Data on Ca3Sn2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1311722. https://www.osti.gov/servlets/purl/1311722. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1311722,
title = {Materials Data on Ca3Sn2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.10–3.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ca–S bond distances ranging from 2.78–2.93 Å. Sn4+ is bonded to six S2- atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Sn–S bond distances ranging from 2.47–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms.},
doi = {10.17188/1311722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}