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Title: Materials Data on Ga2Sn2S5 by Materials Project

Abstract

Ga2Sn2S5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.66–3.15 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Sn2+ atom. In the third S2- site, S2- is bonded in amore » distorted water-like geometry to two Ga3+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ga3+ and three Sn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-14280
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; Ga2Sn2S5; Ga-S-Sn
OSTI Identifier:
1190592
DOI:
https://doi.org/10.17188/1190592

Citation Formats

The Materials Project. Materials Data on Ga2Sn2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190592.
The Materials Project. Materials Data on Ga2Sn2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1190592
The Materials Project. 2020. "Materials Data on Ga2Sn2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1190592. https://www.osti.gov/servlets/purl/1190592. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1190592,
title = {Materials Data on Ga2Sn2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga2Sn2S5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.66–3.15 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Ga3+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ga3+ and three Sn2+ atoms.},
doi = {10.17188/1190592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}