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Title: Materials Data on Nb5Ga4 by Materials Project

Abstract

Nb5Ga4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Ga atoms. Both Nb–Nb bond lengths are 2.74 Å. All Nb–Ga bond lengths are 2.85 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.64–2.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Nb and two equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaNb6Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Nb atoms.

Authors:
Publication Date:
Other Number(s):
mp-18032
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; Nb5Ga4; Ga-Nb
OSTI Identifier:
1192842
DOI:
https://doi.org/10.17188/1192842

Citation Formats

The Materials Project. Materials Data on Nb5Ga4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192842.
The Materials Project. Materials Data on Nb5Ga4 by Materials Project. United States. doi:https://doi.org/10.17188/1192842
The Materials Project. 2020. "Materials Data on Nb5Ga4 by Materials Project". United States. doi:https://doi.org/10.17188/1192842. https://www.osti.gov/servlets/purl/1192842. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192842,
title = {Materials Data on Nb5Ga4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb5Ga4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 8-coordinate geometry to two equivalent Nb and six equivalent Ga atoms. Both Nb–Nb bond lengths are 2.74 Å. All Nb–Ga bond lengths are 2.85 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.64–2.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Nb and two equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaNb6Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Nb atoms.},
doi = {10.17188/1192842},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}