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Title: Materials Data on GaSeBr7 by Materials Project

Abstract

GaSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaSeBr7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four Br+0.14- atoms to form GaBr4 tetrahedra that share a cornercorner with one SeBr6 octahedra and an edgeedge with one SeBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–Br bond distances ranging from 2.35–2.39 Å. Se2- is bonded to six Br+0.14- atoms to form distorted SeBr6 octahedra that share a cornercorner with one GaBr4 tetrahedra and an edgeedge with one GaBr4 tetrahedra. There are a spread of Se–Br bond distances ranging from 2.37–3.36 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometrymore » to one Ga3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1199464
Report Number(s):
mp-23376
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; GaSeBr7; Br-Ga-Se

Citation Formats

The Materials Project. Materials Data on GaSeBr7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199464.
The Materials Project. Materials Data on GaSeBr7 by Materials Project. United States. https://doi.org/10.17188/1199464
The Materials Project. 2020. "Materials Data on GaSeBr7 by Materials Project". United States. https://doi.org/10.17188/1199464. https://www.osti.gov/servlets/purl/1199464.
@article{osti_1199464,
title = {Materials Data on GaSeBr7 by Materials Project},
author = {The Materials Project},
abstractNote = {GaSeBr7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaSeBr7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four Br+0.14- atoms to form GaBr4 tetrahedra that share a cornercorner with one SeBr6 octahedra and an edgeedge with one SeBr6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–Br bond distances ranging from 2.35–2.39 Å. Se2- is bonded to six Br+0.14- atoms to form distorted SeBr6 octahedra that share a cornercorner with one GaBr4 tetrahedra and an edgeedge with one GaBr4 tetrahedra. There are a spread of Se–Br bond distances ranging from 2.37–3.36 Å. There are seven inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the third Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the fourth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Ga3+ atom. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted single-bond geometry to one Ga3+ and one Se2- atom. In the sixth Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom. In the seventh Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Se2- atom.},
doi = {10.17188/1199464},
url = {https://www.osti.gov/biblio/1199464}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}