Materials Data on Li3Mg by Materials Project
Li3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three 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 four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi10Mg2 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.05 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 LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.05 Å. In the third Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eight equivalent MgLi10Mg2 cuboctahedra, corners with ten equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. There are two shorter (3.03 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eight equivalent LiLi8Mg4 cuboctahedra, corners with ten equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen 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:
- 1314986
- Report Number(s):
- mp-976139
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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