Materials Data on LiMg2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743440· OSTI ID:1743440

LiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to four equivalent Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with eighteen MgLi6Mg6 cuboctahedra, faces with ten equivalent LiLi4Mg8 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.13 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.11–3.14 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with seven equivalent LiLi4Mg8 cuboctahedra, edges with eleven MgLi6Mg6 cuboctahedra, faces with six equivalent LiLi4Mg8 cuboctahedra, and faces with fourteen MgLi6Mg6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent LiLi4Mg8 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven equivalent LiLi4Mg8 cuboctahedra, faces with four equivalent LiLi4Mg8 cuboctahedra, and faces with sixteen MgLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.13 Å.

• 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: 1743440
• Report Number(s): mp-1094579
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mg
LiMg2
crystal structure