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Title: Materials Data on BaMg6C by Materials Project

Abstract

BaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ba and ten Mg atoms to form a mixture of distorted face, edge, and corner-sharing BaBa2Mg10 cuboctahedra. Both Ba–Ba bond lengths are 3.67 Å. There are a spread of Ba–Mg bond distances ranging from 3.52–4.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Ba and two equivalent C atoms. Both Mg–C bond lengths are 2.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. Both Mg–Mg bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.

Publication Date:
Other Number(s):
mp-1016659
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; BaMg6C; Ba-C-Mg
OSTI Identifier:
1686539
DOI:
https://doi.org/10.17188/1686539

Citation Formats

The Materials Project. Materials Data on BaMg6C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686539.
The Materials Project. Materials Data on BaMg6C by Materials Project. United States. doi:https://doi.org/10.17188/1686539
The Materials Project. 2020. "Materials Data on BaMg6C by Materials Project". United States. doi:https://doi.org/10.17188/1686539. https://www.osti.gov/servlets/purl/1686539. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686539,
title = {Materials Data on BaMg6C by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg6C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to two equivalent Ba and ten Mg atoms to form a mixture of distorted face, edge, and corner-sharing BaBa2Mg10 cuboctahedra. Both Ba–Ba bond lengths are 3.67 Å. There are a spread of Ba–Mg bond distances ranging from 3.52–4.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg and one C atom. Both Mg–Mg bond lengths are 3.05 Å. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent Ba and two equivalent C atoms. Both Mg–C bond lengths are 2.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. Both Mg–Mg bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Ba and two equivalent Mg atoms. C is bonded in a 6-coordinate geometry to six Mg atoms.},
doi = {10.17188/1686539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}