Materials Data on CsMg6Sb by Materials Project

Dataset · Wed Jun 07 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1672101· OSTI ID:1672101

CsMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to two equivalent Cs, twelve Mg, and two equivalent Sb atoms. Both Cs–Cs bond lengths are 4.26 Å. There are a spread of Cs–Mg bond distances ranging from 3.69–4.28 Å. Both Cs–Sb bond lengths are 3.83 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to one Cs, two equivalent Mg, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.30 Å. Both Mg–Sb bond lengths are 2.90 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.17 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, two equivalent Mg, and one Sb atom. The Mg–Sb bond length is 3.09 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Cs and six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Cs and six 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: 1672101
• Report Number(s): mp-1016372
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Mg-Sb
CsMg6Sb
crystal structure