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Title: Materials Data on Ga4Sb(S2N)5 by Materials Project

Abstract

(Ga4Sb(N2S5)2)2N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga4Sb(N2S5)2 framework. In the Ga4Sb(N2S5)2 framework, 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 2.26–2.52 Å. In the second Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Ga–S bond lengths are 3.03 Å. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (2.48 Å) and one longer (3.16 Å) Sb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.62 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All N–S bond lengths are 1.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ga3+ and one N1+ atom. In the second S2- site, S2- is bonded inmore » a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Sb3+ and three equivalent N1+ atoms.« less

Publication Date:
Other Number(s):
mp-1200367
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; Ga4Sb(S2N)5; Ga-N-S-Sb
OSTI Identifier:
1662236
DOI:
https://doi.org/10.17188/1662236

Citation Formats

The Materials Project. Materials Data on Ga4Sb(S2N)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662236.
The Materials Project. Materials Data on Ga4Sb(S2N)5 by Materials Project. United States. doi:https://doi.org/10.17188/1662236
The Materials Project. 2019. "Materials Data on Ga4Sb(S2N)5 by Materials Project". United States. doi:https://doi.org/10.17188/1662236. https://www.osti.gov/servlets/purl/1662236. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662236,
title = {Materials Data on Ga4Sb(S2N)5 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ga4Sb(N2S5)2)2N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonia molecules and one Ga4Sb(N2S5)2 framework. In the Ga4Sb(N2S5)2 framework, 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 2.26–2.52 Å. In the second Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Ga–S bond lengths are 3.03 Å. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are three shorter (2.48 Å) and one longer (3.16 Å) Sb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.62 Å. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All N–S bond lengths are 1.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ga3+ and one N1+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Ga3+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Sb3+ and three equivalent N1+ atoms.},
doi = {10.17188/1662236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}