U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCeMg14 by Materials Project
Abstract
BaMg14Ce 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 MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.45 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.47 Å. Both Mg–Ce bond lengths are 3.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, eight Mg, and one Ce atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1026813
- 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; BaCeMg14; Ba-Ce-Mg
- OSTI Identifier:
- 1674681
- DOI:
- https://doi.org/10.17188/1674681
Citation Formats
The Materials Project. Materials Data on BaCeMg14 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1674681.
The Materials Project. Materials Data on BaCeMg14 by Materials Project. United States. doi:https://doi.org/10.17188/1674681
The Materials Project. 2017.
"Materials Data on BaCeMg14 by Materials Project". United States. doi:https://doi.org/10.17188/1674681. https://www.osti.gov/servlets/purl/1674681. Pub date:Fri May 12 00:00:00 EDT 2017
@article{osti_1674681,
title = {Materials Data on BaCeMg14 by Materials Project},
author = {The Materials Project},
abstractNote = {BaMg14Ce 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 MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.45 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.47 Å. Both Mg–Ce bond lengths are 3.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, eight Mg, and one Ce atom. There are two shorter (3.23 Å) and two longer (3.42 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.29 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 six equivalent MgCe2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, and faces with five MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra.},
doi = {10.17188/1674681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}