U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Cr(PO4)2 by Materials Project
Abstract
Li2Cr(PO4)2 crystallizes in the monoclinic P2_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 five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. In the second 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 1.95–2.16 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.05 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 three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There aremore »
- Publication Date:
- Other Number(s):
- mp-540287
- 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; Li2Cr(PO4)2; crystal structure
- OSTI Identifier:
- 1263811
- DOI:
- https://doi.org/10.17188/1263811
Citation Formats
Materials Data on Li2Cr(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1263811.
Materials Data on Li2Cr(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1263811
2020.
"Materials Data on Li2Cr(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1263811. https://www.osti.gov/servlets/purl/1263811. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1263811,
title = {Materials Data on Li2Cr(PO4)2 by Materials Project},
abstractNote = {Li2Cr(PO4)2 crystallizes in the monoclinic P2_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 five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. In the second 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 1.95–2.16 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.05 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 three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight 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 distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom.},
doi = {10.17188/1263811},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}