Materials Data on GaS5N5Cl4 by Materials Project
Abstract
GaCl4(NS)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight GaCl4 clusters and eight NS clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ga–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each NS cluster, there are five inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the third N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fourth N+2.20+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-560637
- 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; GaS5N5Cl4; Cl-Ga-N-S
- OSTI Identifier:
- 1271589
- DOI:
- https://doi.org/10.17188/1271589
Citation Formats
The Materials Project. Materials Data on GaS5N5Cl4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271589.
The Materials Project. Materials Data on GaS5N5Cl4 by Materials Project. United States. doi:https://doi.org/10.17188/1271589
The Materials Project. 2020.
"Materials Data on GaS5N5Cl4 by Materials Project". United States. doi:https://doi.org/10.17188/1271589. https://www.osti.gov/servlets/purl/1271589. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271589,
title = {Materials Data on GaS5N5Cl4 by Materials Project},
author = {The Materials Project},
abstractNote = {GaCl4(NS)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight GaCl4 clusters and eight NS clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ga–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each NS cluster, there are five inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. In the second N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the third N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fourth N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the fifth N+2.20+ site, N+2.20+ is bonded in a linear geometry to two S2- atoms. Both N–S bond lengths are 1.56 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+2.20+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.20+ atoms.},
doi = {10.17188/1271589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}