U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCrPO4 by Materials Project
Abstract
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-761401
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiCrPO4; Cr-Li-O-P
- OSTI Identifier:
- 1291896
- DOI:
- https://doi.org/10.17188/1291896
Citation Formats
The Materials Project. Materials Data on LiCrPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291896.
The Materials Project. Materials Data on LiCrPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1291896
The Materials Project. 2020.
"Materials Data on LiCrPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1291896. https://www.osti.gov/servlets/purl/1291896. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1291896,
title = {Materials Data on LiCrPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1291896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}