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Title: Materials Data on Ca3Sn2S7 by Materials Project

Abstract

Ca3Sn2S7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.30 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.86 Å. There are four 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 Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with two equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, edges with five SCa4Sn square pyramids, a faceface with one SCa4Sn2 octahedra, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the third S2- site, S2- is bonded tomore » four Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with three equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, an edgeedge with one SCa4Sn2 octahedra, edges with five SCa4Sn square pyramids, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedra tilt angles range from 7–33°. In the fourth S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with ten SCa4Sn square pyramids, edges with two equivalent SCa4Sn2 octahedra, edges with two equivalent SCa4Sn square pyramids, and faces with two equivalent SCa4Sn square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-866475
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:
1311574
DOI:
https://doi.org/10.17188/1311574

Citation Formats

The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1311574.
The Materials Project. Materials Data on Ca3Sn2S7 by Materials Project. United States. doi:https://doi.org/10.17188/1311574
The Materials Project. 2020. "Materials Data on Ca3Sn2S7 by Materials Project". United States. doi:https://doi.org/10.17188/1311574. https://www.osti.gov/servlets/purl/1311574. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1311574,
title = {Materials Data on Ca3Sn2S7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Sn2S7 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.11 Å) and four longer (3.12 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.92–3.30 Å. Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.86 Å. There are four 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 Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with two equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, edges with five SCa4Sn square pyramids, a faceface with one SCa4Sn2 octahedra, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the third S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn square pyramids that share corners with three equivalent SCa4Sn2 octahedra, corners with eight SCa4Sn square pyramids, an edgeedge with one SCa4Sn2 octahedra, edges with five SCa4Sn square pyramids, and a faceface with one SCa4Sn square pyramid. The corner-sharing octahedra tilt angles range from 7–33°. In the fourth S2- site, S2- is bonded to four equivalent Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with ten SCa4Sn square pyramids, edges with two equivalent SCa4Sn2 octahedra, edges with two equivalent SCa4Sn square pyramids, and faces with two equivalent SCa4Sn square pyramids.},
doi = {10.17188/1311574},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}