U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1026554
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Mg-Mo; BaMg14Mo; crystal structure
- OSTI Identifier:
- 1672093
- DOI:
- https://doi.org/10.17188/1672093
Citation Formats
Materials Data on BaMg14Mo by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1672093.
Materials Data on BaMg14Mo by Materials Project. United States. doi:https://doi.org/10.17188/1672093
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:Wed May 10 20:00:00 EDT 2017
@article{osti_1672093,
title = {Materials Data on BaMg14Mo by 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}
}