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Title: Materials Data on BaCaMg6 by Materials Project

Abstract

BaCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ca and ten Mg atoms to form BaCa2Mg10 cuboctahedra that share corners with six equivalent BaCa2Mg10 cuboctahedra, edges with four equivalent CaBa2Mg10 cuboctahedra, faces with two equivalent BaCa2Mg10 cuboctahedra, and faces with two equivalent CaBa2Mg10 cuboctahedra. Both Ba–Ca bond lengths are 3.56 Å. There are a spread of Ba–Mg bond distances ranging from 3.45–3.61 Å. Ca is bonded to two equivalent Ba and ten Mg atoms to form CaBa2Mg10 cuboctahedra that share corners with six equivalent CaBa2Mg10 cuboctahedra, edges with four equivalent BaCa2Mg10 cuboctahedra, faces with two equivalent BaCa2Mg10 cuboctahedra, and faces with two equivalent CaBa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.33–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, two equivalent Ca, and two equivalent Mg atoms. There are one shorter (3.50 Å) and one longer (3.56 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and ten Mg atoms. There are four shorter (3.42 Å) and two longermore » (3.44 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, two equivalent Ca, and two equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1023179
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; BaCaMg6; Ba-Ca-Mg
OSTI Identifier:
1652709
DOI:
https://doi.org/10.17188/1652709

Citation Formats

The Materials Project. Materials Data on BaCaMg6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1652709.
The Materials Project. Materials Data on BaCaMg6 by Materials Project. United States. doi:https://doi.org/10.17188/1652709
The Materials Project. 2017. "Materials Data on BaCaMg6 by Materials Project". United States. doi:https://doi.org/10.17188/1652709. https://www.osti.gov/servlets/purl/1652709. Pub date:Tue Apr 18 00:00:00 EDT 2017
@article{osti_1652709,
title = {Materials Data on BaCaMg6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ca and ten Mg atoms to form BaCa2Mg10 cuboctahedra that share corners with six equivalent BaCa2Mg10 cuboctahedra, edges with four equivalent CaBa2Mg10 cuboctahedra, faces with two equivalent BaCa2Mg10 cuboctahedra, and faces with two equivalent CaBa2Mg10 cuboctahedra. Both Ba–Ca bond lengths are 3.56 Å. There are a spread of Ba–Mg bond distances ranging from 3.45–3.61 Å. Ca is bonded to two equivalent Ba and ten Mg atoms to form CaBa2Mg10 cuboctahedra that share corners with six equivalent CaBa2Mg10 cuboctahedra, edges with four equivalent BaCa2Mg10 cuboctahedra, faces with two equivalent BaCa2Mg10 cuboctahedra, and faces with two equivalent CaBa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.33–3.73 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, two equivalent Ca, and two equivalent Mg atoms. There are one shorter (3.50 Å) and one longer (3.56 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and ten Mg atoms. There are four shorter (3.42 Å) and two longer (3.44 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, two equivalent Ca, and two equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Mg atoms.},
doi = {10.17188/1652709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}