Materials Data on CsMg6Si by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757108· OSTI ID:1757108

CsMg6Si 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 Si atoms. There are a spread of Cs–Mg bond distances ranging from 3.66–3.84 Å. Both Cs–Si bond lengths are 3.72 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, five Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.94–3.23 Å. The Mg–Si bond length is 2.78 Å. In the second Mg site, Mg is bonded to six Mg atoms to form distorted face-sharing MgMg6 pentagonal pyramids. There are four shorter (3.17 Å) and two longer (3.35 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted water-like geometry to one Cs, four Mg, and two equivalent Si atoms. Both Mg–Si bond lengths are 2.70 Å. In the fourth Mg site, Mg is bonded to two equivalent Cs and six Mg atoms to form a mixture of distorted corner and face-sharing MgCs2Mg6 hexagonal bipyramids. Si 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: 1757108
• Report Number(s): mp-1017418
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Mg-Si
CsMg6Si
crystal structure