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Title: Materials Data on BaMg14Mo by Materials Project

Abstract

BaMg14Mo 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 MgMg10Mo2 cuboctahedra, edges with six equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgBa2Mg10 cuboctahedra. There are six shorter (3.27 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 MoMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with eight MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgBa2Mg10more » cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.35 Å. Both Mg–Mo bond lengths are 3.27 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, six Mg, and one Mo atom. Both Mg–Mg bond lengths are 3.29 Å. The Mg–Mo bond length is 3.00 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgBa2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1026554
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; BaMg14Mo; Ba-Mg-Mo
OSTI Identifier:
1672093
DOI:
https://doi.org/10.17188/1672093

Citation Formats

The Materials Project. Materials Data on BaMg14Mo by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672093.
The Materials Project. Materials Data on BaMg14Mo by Materials Project. United States. doi:https://doi.org/10.17188/1672093
The Materials Project. 2017. "Materials Data on BaMg14Mo by Materials Project". United States. doi:https://doi.org/10.17188/1672093. https://www.osti.gov/servlets/purl/1672093. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1672093,
title = {Materials Data on BaMg14Mo by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg14Mo 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 MgMg10Mo2 cuboctahedra, edges with six equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgBa2Mg10 cuboctahedra. There are six shorter (3.27 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 MoMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent BaMg12 cuboctahedra, edges with eight MgBa2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.41 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with fourteen MgBa2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.35 Å. Both Mg–Mo bond lengths are 3.27 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Ba, six Mg, and one Mo atom. Both Mg–Mg bond lengths are 3.29 Å. The Mg–Mo bond length is 3.00 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgBa2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgBa2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgBa2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.},
doi = {10.17188/1672093},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}