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Title: Materials Data on Ba8Ga7 by Materials Project

Abstract

Ba8Ga7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.55 Å) and three longer (3.57 Å) Ba–Ga bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.59 Å) and three longer (3.64 Å) Ba–Ga bond lengths. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.42–3.70 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.43–3.69 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga ismore » bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-30429
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; Ba8Ga7; Ba-Ga
OSTI Identifier:
1204838
DOI:
https://doi.org/10.17188/1204838

Citation Formats

The Materials Project. Materials Data on Ba8Ga7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204838.
The Materials Project. Materials Data on Ba8Ga7 by Materials Project. United States. doi:https://doi.org/10.17188/1204838
The Materials Project. 2020. "Materials Data on Ba8Ga7 by Materials Project". United States. doi:https://doi.org/10.17188/1204838. https://www.osti.gov/servlets/purl/1204838. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204838,
title = {Materials Data on Ba8Ga7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Ga7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.55 Å) and three longer (3.57 Å) Ba–Ga bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.59 Å) and three longer (3.64 Å) Ba–Ga bond lengths. In the third Ba site, Ba is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.42–3.70 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ba–Ga bond distances ranging from 3.43–3.69 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ba and three Ga atoms. Both Ga–Ga bond lengths are 2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.},
doi = {10.17188/1204838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}