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Title: Materials Data on BaMg14Ga by Materials Project

Abstract

BaMg14Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ga2 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.42 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with sixteen MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra.more » There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. Both Mg–Ga bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to one Ba, ten Mg, and one Ga atom to form distorted MgBaMg10Ga cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgBa2Mg10 cuboctahedra, a faceface with one BaMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. The Mg–Ga bond length is 3.15 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgBa2Mg10 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1026508
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaMg14Ga; Ba-Ga-Mg
OSTI Identifier:
1672032
DOI:
https://doi.org/10.17188/1672032

Citation Formats

The Materials Project. Materials Data on BaMg14Ga by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672032.
The Materials Project. Materials Data on BaMg14Ga by Materials Project. United States. doi:https://doi.org/10.17188/1672032
The Materials Project. 2017. "Materials Data on BaMg14Ga by Materials Project". United States. doi:https://doi.org/10.17188/1672032. https://www.osti.gov/servlets/purl/1672032. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1672032,
title = {Materials Data on BaMg14Ga by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg14Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ga2 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are six shorter (3.29 Å) and six longer (3.42 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with sixteen MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. Both Mg–Ga bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to one Ba, ten Mg, and one Ga atom to form distorted MgBaMg10Ga cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgBa2Mg10 cuboctahedra, a faceface with one BaMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.35 Å. The Mg–Ga bond length is 3.15 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgBa2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgBa2Mg10 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.},
doi = {10.17188/1672032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}