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Title: Materials Data on Ba(MgBi)2 by Materials Project

Abstract

Ba(MgBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to six equivalent Bi atoms to form BaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent BaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ba–Bi bond lengths are 3.60 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent BaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent BaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. All Mg–Bi bond lengths are 3.00 Å. Bi is bonded to three equivalent Ba and four equivalent Mg atoms to form a mixture of distorted corner and edge-sharing BiBa3Mg4 pentagonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-29209
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; Ba(MgBi)2; Ba-Bi-Mg
OSTI Identifier:
1203582
DOI:
https://doi.org/10.17188/1203582

Citation Formats

The Materials Project. Materials Data on Ba(MgBi)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203582.
The Materials Project. Materials Data on Ba(MgBi)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203582
The Materials Project. 2020. "Materials Data on Ba(MgBi)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203582. https://www.osti.gov/servlets/purl/1203582. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1203582,
title = {Materials Data on Ba(MgBi)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(MgBi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to six equivalent Bi atoms to form BaBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent BaBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Ba–Bi bond lengths are 3.60 Å. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent BaBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent BaBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. All Mg–Bi bond lengths are 3.00 Å. Bi is bonded to three equivalent Ba and four equivalent Mg atoms to form a mixture of distorted corner and edge-sharing BiBa3Mg4 pentagonal bipyramids.},
doi = {10.17188/1203582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}