Materials Data on LiCrPO4 by Materials Project
LiCrPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.05 Å) and four longer (2.24 Å) Li–O bond lengths. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.62 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.
- 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:
- 1291896
- Report Number(s):
- mp-761401
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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