Materials Data on CsBaMg14 by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1672022· OSTI ID:1672022

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1672022
• Report Number(s): mp-1026635
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cs-Mg
CsBaMg14
crystal structure