U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFe2(PO4)2 by Materials Project
Abstract
LiFe2(PO4)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.27 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1176749
- 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; LiFe2(PO4)2; Fe-Li-O-P
- OSTI Identifier:
- 1705508
- DOI:
- https://doi.org/10.17188/1705508
Citation Formats
The Materials Project. Materials Data on LiFe2(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705508.
The Materials Project. Materials Data on LiFe2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705508
The Materials Project. 2020.
"Materials Data on LiFe2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705508. https://www.osti.gov/servlets/purl/1705508. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1705508,
title = {Materials Data on LiFe2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFe2(PO4)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.27 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one P5+ atom.},
doi = {10.17188/1705508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue May 05 00:00:00 EDT 2020},
month = {Tue May 05 00:00:00 EDT 2020}
}