Materials Data on Li5Mg by Materials Project

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

DOI:https://doi.org/10.17188/1315506· OSTI ID:1315506

Li5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.12 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. There are four shorter (3.05 Å) and two longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi12 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with six equivalent MgLi10Mg2 cuboctahedra, and faces with fourteen LiLi12 cuboctahedra. There are four shorter (3.07 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.05 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi12 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.12 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.04 Å. In the fifth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with three equivalent MgLi10Mg2 cuboctahedra, edges with fifteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi12 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. Both Li–Mg bond lengths are 3.07 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi12 cuboctahedra. Both Mg–Mg bond lengths are 3.12 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: 1315506
• Report Number(s): mp-977122
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-Mg
Li5Mg
crystal structure