U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Fe(PO4)2 by Materials Project
Abstract
Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.58 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-689973
- 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; Li2Fe(PO4)2; Fe-Li-O-P
- OSTI Identifier:
- 1284455
- DOI:
- https://doi.org/10.17188/1284455
Citation Formats
The Materials Project. Materials Data on Li2Fe(PO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284455.
The Materials Project. Materials Data on Li2Fe(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284455
The Materials Project. 2020.
"Materials Data on Li2Fe(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284455. https://www.osti.gov/servlets/purl/1284455. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1284455,
title = {Materials Data on Li2Fe(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.55 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.58 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Li and one P atom.},
doi = {10.17188/1284455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}