Materials Data on Li2MgSi by Materials Project
Li2MgSi crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one Li7(MgSi)4 framework. In the Li7(MgSi)4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Si4- atoms to form distorted LiSi4 tetrahedra that share corners with six equivalent MgSi4 tetrahedra, corners with ten equivalent LiSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Si4- atom. The Li–Si bond length is 2.78 Å. Mg2+ is bonded to four Si4- atoms to form MgSi4 tetrahedra that share corners with six equivalent LiSi4 tetrahedra, corners with ten equivalent MgSi4 tetrahedra, edges with three equivalent LiSi4 tetrahedra, and edges with three equivalent MgSi4 tetrahedra. There are three shorter (2.75 Å) and one longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to fourteen Li1+ atoms.
- 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:
- 1274968
- Report Number(s):
- mp-569174
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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