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Title: Materials Data on Ga2S3 by Materials Project

Abstract

Ga2S3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ga3S4 sheet oriented in the (0, 0, 1) direction and one GaS2 sheet oriented in the (0, 0, 1) direction. In the Ga3S4 sheet, there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.49 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.51 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2-more » site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the GaS2 sheet, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.44 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224879
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; Ga2S3; Ga-S
OSTI Identifier:
1717107
DOI:
https://doi.org/10.17188/1717107

Citation Formats

The Materials Project. Materials Data on Ga2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717107.
The Materials Project. Materials Data on Ga2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1717107
The Materials Project. 2020. "Materials Data on Ga2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1717107. https://www.osti.gov/servlets/purl/1717107. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1717107,
title = {Materials Data on Ga2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga2S3 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ga3S4 sheet oriented in the (0, 0, 1) direction and one GaS2 sheet oriented in the (0, 0, 1) direction. In the Ga3S4 sheet, there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.49 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.51 Å) Ga–S bond lengths. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the second S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded to four Ga3+ atoms to form corner-sharing SGa4 tetrahedra. In the GaS2 sheet, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.44 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one Ga3+ atom.},
doi = {10.17188/1717107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}