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Title: Materials Data on V3GaN by Materials Project

Abstract

V3GaN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent Ga and two equivalent N atoms. Both V–Ga bond lengths are 2.61 Å. Both V–N bond lengths are 2.00 Å. In the second V site, V is bonded in a distorted L-shaped geometry to three equivalent Ga and two equivalent N atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) V–Ga bond lengths. Both V–N bond lengths are 2.00 Å. Ga is bonded in a 8-coordinate geometry to eight V atoms. N is bonded to six V atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 19°.

Authors:
Publication Date:
Other Number(s):
mp-1078963
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; V3GaN; Ga-N-V
OSTI Identifier:
1745847
DOI:
https://doi.org/10.17188/1745847

Citation Formats

The Materials Project. Materials Data on V3GaN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745847.
The Materials Project. Materials Data on V3GaN by Materials Project. United States. doi:https://doi.org/10.17188/1745847
The Materials Project. 2020. "Materials Data on V3GaN by Materials Project". United States. doi:https://doi.org/10.17188/1745847. https://www.osti.gov/servlets/purl/1745847. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745847,
title = {Materials Data on V3GaN by Materials Project},
author = {The Materials Project},
abstractNote = {V3GaN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent Ga and two equivalent N atoms. Both V–Ga bond lengths are 2.61 Å. Both V–N bond lengths are 2.00 Å. In the second V site, V is bonded in a distorted L-shaped geometry to three equivalent Ga and two equivalent N atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) V–Ga bond lengths. Both V–N bond lengths are 2.00 Å. Ga is bonded in a 8-coordinate geometry to eight V atoms. N is bonded to six V atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 19°.},
doi = {10.17188/1745847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}