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Title: Materials Data on Ga4SbS9N3O2 by Materials Project

Abstract

Ga4SbN3S9O2 crystallizes in the cubic P2_13 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 distorted corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.21–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. All Ga–S bond lengths are 2.53 Å. The Ga–O bond length is 1.70 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.48 Å. N+2.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one O2- atom. The S–O bond length is 1.99 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ga3+ and one N+2.33+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. There are two inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ga3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196653
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; Ga4SbS9N3O2; Ga-N-O-S-Sb
OSTI Identifier:
1753251
DOI:
https://doi.org/10.17188/1753251

Citation Formats

The Materials Project. Materials Data on Ga4SbS9N3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753251.
The Materials Project. Materials Data on Ga4SbS9N3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1753251
The Materials Project. 2020. "Materials Data on Ga4SbS9N3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1753251. https://www.osti.gov/servlets/purl/1753251. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753251,
title = {Materials Data on Ga4SbS9N3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga4SbN3S9O2 crystallizes in the cubic P2_13 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 distorted corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.21–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to three equivalent S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. All Ga–S bond lengths are 2.53 Å. The Ga–O bond length is 1.70 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.48 Å. N+2.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one O2- atom. The S–O bond length is 1.99 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Ga3+ and one N+2.33+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ga3+ and one Sb3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ga3+ atom.},
doi = {10.17188/1753251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}