U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCrPO4F by Materials Project
Abstract
LiCrPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are one shorter (2.57 Å) and one longer (2.65 Å) Li–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-770575
- 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; LiCrPO4F; Cr-F-Li-O-P
- OSTI Identifier:
- 1299890
- DOI:
- https://doi.org/10.17188/1299890
Citation Formats
The Materials Project. Materials Data on LiCrPO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1299890.
The Materials Project. Materials Data on LiCrPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1299890
The Materials Project. 2020.
"Materials Data on LiCrPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1299890. https://www.osti.gov/servlets/purl/1299890. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299890,
title = {Materials Data on LiCrPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {LiCrPO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are one shorter (2.57 Å) and one longer (2.65 Å) Li–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. Both Cr–F bond lengths are 1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cr3+ atoms.},
doi = {10.17188/1299890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}