Materials Data on LiMg5 by Materials Project

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

DOI:https://doi.org/10.17188/1697483· OSTI ID:1697483

LiMg5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Li and six equivalent Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. All Li–Li bond lengths are 3.17 Å. All Li–Mg bond lengths are 3.11 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with six equivalent LiLi6Mg6 cuboctahedra, and faces with fourteen MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgLi3Mg9 cuboctahedra, a faceface with one LiLi6Mg6 cuboctahedra, and faces with nineteen MgLi3Mg9 cuboctahedra. There are three shorter (3.15 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLi3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 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: 1697483
• Report Number(s): mp-1094588
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mg
LiMg5
crystal structure