Materials Data on CsMg6Ga by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750519· OSTI ID:1750519

CsMg6Ga crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ga atoms. There are a spread of Cs–Mg bond distances ranging from 4.06–4.30 Å. Both Cs–Ga bond lengths are 4.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Cs, four Mg, and one Ga atom. There are two shorter (3.05 Å) and two longer (3.06 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, two Mg, and two equivalent Ga atoms. There are one shorter (3.17 Å) and one longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ga bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Cs and eight Mg atoms. Both Mg–Mg bond lengths are 3.15 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. Ga 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: 1750519
• Report Number(s): mp-1016572
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Ga-Mg
CsMg6Ga
crystal structure