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Title: Materials Data on CaSn3S7 by Materials Project

Abstract

CaSn3S7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.33–2.61 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.33 Å) and four longer (2.65 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCaSn3 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1100363
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; CaSn3S7; Ca-S-Sn
OSTI Identifier:
1680486
DOI:
https://doi.org/10.17188/1680486

Citation Formats

The Materials Project. Materials Data on CaSn3S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680486.
The Materials Project. Materials Data on CaSn3S7 by Materials Project. United States. doi:https://doi.org/10.17188/1680486
The Materials Project. 2020. "Materials Data on CaSn3S7 by Materials Project". United States. doi:https://doi.org/10.17188/1680486. https://www.osti.gov/servlets/purl/1680486. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1680486,
title = {Materials Data on CaSn3S7 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSn3S7 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.73–3.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.33–2.61 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are one shorter (2.33 Å) and four longer (2.65 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted edge and corner-sharing SCaSn3 tetrahedra.},
doi = {10.17188/1680486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}