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Title: Materials Data on Ga5(PS)3 by Materials Project

Abstract

Ga5(PS)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one P3- and three S2- atoms to form corner-sharing GaPS3 tetrahedra. The Ga–P bond length is 2.39 Å. There are one shorter (2.23 Å) and two longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four P3- atoms to form corner-sharing GaP4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ga–P bond lengths. In the third Ga3+ site, Ga3+ is bonded to three P3- and one S2- atom to form corner-sharing GaP3S tetrahedra. All Ga–P bond lengths are 2.37 Å. The Ga–S bond length is 2.33 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry tomore » two equivalent Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-676038
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ga5(PS)3; Ga-P-S
OSTI Identifier:
1282918
DOI:
https://doi.org/10.17188/1282918

Citation Formats

The Materials Project. Materials Data on Ga5(PS)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282918.
The Materials Project. Materials Data on Ga5(PS)3 by Materials Project. United States. doi:https://doi.org/10.17188/1282918
The Materials Project. 2020. "Materials Data on Ga5(PS)3 by Materials Project". United States. doi:https://doi.org/10.17188/1282918. https://www.osti.gov/servlets/purl/1282918. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1282918,
title = {Materials Data on Ga5(PS)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga5(PS)3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one P3- and three S2- atoms to form corner-sharing GaPS3 tetrahedra. The Ga–P bond length is 2.39 Å. There are one shorter (2.23 Å) and two longer (2.38 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four P3- atoms to form corner-sharing GaP4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.39 Å) Ga–P bond lengths. In the third Ga3+ site, Ga3+ is bonded to three P3- and one S2- atom to form corner-sharing GaP3S tetrahedra. All Ga–P bond lengths are 2.37 Å. The Ga–S bond length is 2.33 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. In the second P3- site, P3- is bonded to four Ga3+ atoms to form corner-sharing PGa4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Ga3+ atoms.},
doi = {10.17188/1282918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}