U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCrPO5 by Materials Project
Abstract
LiCrPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cr4+ atoms. In the third O2-more »
- Publication Date:
- Other Number(s):
- mp-850227
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Li-O-P; crystal structure; LiCrPO5
- OSTI Identifier:
- 1308592
- DOI:
- https://doi.org/10.17188/1308592
Citation Formats
Materials Data on LiCrPO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308592.
Materials Data on LiCrPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1308592
2020.
"Materials Data on LiCrPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1308592. https://www.osti.gov/servlets/purl/1308592. Pub date:Wed Jun 03 20:00:00 EDT 2020
@article{osti_1308592,
title = {Materials Data on LiCrPO5 by Materials Project},
abstractNote = {LiCrPO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr4+ and one P5+ atom.},
doi = {10.17188/1308592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}