Materials Data on Li(MoO2)2 by Materials Project
Li(MoO2)2 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are two shorter (2.10 Å) and two longer (2.17 Å) Li–O bond lengths. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.17–2.19 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mo+3.50+ 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:
- 1200769
- Report Number(s):
- mp-25576
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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