Materials Data on GaSe3N2Cl5 by Materials Project
Abstract
GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-569902
- 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; GaSe3N2Cl5; Cl-Ga-N-Se
- OSTI Identifier:
- 1275331
- DOI:
- https://doi.org/10.17188/1275331
Citation Formats
The Materials Project. Materials Data on GaSe3N2Cl5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275331.
The Materials Project. Materials Data on GaSe3N2Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1275331
The Materials Project. 2020.
"Materials Data on GaSe3N2Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1275331. https://www.osti.gov/servlets/purl/1275331. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275331,
title = {Materials Data on GaSe3N2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted 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 the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.28 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1275331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}