Materials Data on Li5Mg by Materials Project
Li5Mg crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with six equivalent MgLi10Mg2 cuboctahedra, edges with twelve LiLi10Mg2 cuboctahedra, faces with three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.03–3.08 Å. Both Li–Mg bond lengths are 3.05 Å. In the second 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 three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to eleven Li and one Mg atom to form distorted LiLi11Mg cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.05–3.08 Å. The Li–Mg bond length is 3.06 Å. In the fourth Li site, Li is bonded to ten Li and two equivalent Mg atoms to form 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 three equivalent MgLi10Mg2 cuboctahedra, and faces with seventeen LiLi10Mg2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.08 Å) Li–Li bond lengths. Both Li–Mg bond lengths are 3.07 Å. In the fifth Li site, Li is bonded to nine Li and three equivalent Mg atoms to form LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with five equivalent MgLi10Mg2 cuboctahedra, and faces with fifteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. All Li–Mg bond lengths are 3.06 Å. Mg is bonded to ten Li and two equivalent Mg atoms to form MgLi10Mg2 cuboctahedra that share corners with six equivalent MgLi10Mg2 cuboctahedra, corners with twelve LiLi10Mg2 cuboctahedra, edges with eighteen LiLi10Mg2 cuboctahedra, faces with two equivalent MgLi10Mg2 cuboctahedra, and faces with eighteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1315468
- Report Number(s):
- mp-976944
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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