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Title: Materials Data on CsBaMg14 by Materials Project

Abstract

CsBaMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with six equivalent CsMg12 cuboctahedra and faces with two equivalent BaMg12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Cs–Mg bond lengths. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra and faces with two equivalent CsMg12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.53 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.28 Å) and two longer (3.36 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.41 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, one Ba, and eight Mg atoms. There are two shorter (3.12 Å) and two longer (3.54 Å) Mg–Mg bond lengths. Inmore » the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms.« less

Publication Date:
Other Number(s):
mp-1026635
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; CsBaMg14; Ba-Cs-Mg
OSTI Identifier:
1672022
DOI:
https://doi.org/10.17188/1672022

Citation Formats

The Materials Project. Materials Data on CsBaMg14 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672022.
The Materials Project. Materials Data on CsBaMg14 by Materials Project. United States. doi:https://doi.org/10.17188/1672022
The Materials Project. 2017. "Materials Data on CsBaMg14 by Materials Project". United States. doi:https://doi.org/10.17188/1672022. https://www.osti.gov/servlets/purl/1672022. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1672022,
title = {Materials Data on CsBaMg14 by Materials Project},
author = {The Materials Project},
abstractNote = {CsBaMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with six equivalent CsMg12 cuboctahedra and faces with two equivalent BaMg12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Cs–Mg bond lengths. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra and faces with two equivalent CsMg12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.53 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.28 Å) and two longer (3.36 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.41 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, one Ba, and eight Mg atoms. There are two shorter (3.12 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms.},
doi = {10.17188/1672022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}