U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCrPO5 by Materials Project
Abstract
LiCrPO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent CrO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with three equivalent CrO6 octahedra, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with three equivalent LiO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.80–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-774306
- 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; LiCrPO5; Cr-Li-O-P
- OSTI Identifier:
- 1302476
- DOI:
- https://doi.org/10.17188/1302476
Citation Formats
The Materials Project. Materials Data on LiCrPO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302476.
The Materials Project. Materials Data on LiCrPO5 by Materials Project. United States. doi:https://doi.org/10.17188/1302476
The Materials Project. 2020.
"Materials Data on LiCrPO5 by Materials Project". United States. doi:https://doi.org/10.17188/1302476. https://www.osti.gov/servlets/purl/1302476. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1302476,
title = {Materials Data on LiCrPO5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCrPO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent CrO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with three equivalent CrO6 octahedra, an edgeedge with one LiO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with three equivalent LiO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.80–2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Cr4+ atoms to form distorted edge-sharing OLi2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.},
doi = {10.17188/1302476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}