U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2FePO5 by Materials Project
Abstract
Li2FePO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.12 Å) and two longer (2.39 Å) Li–O bond lengths. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.80 Å) and four longer (2.06 Å) Fe–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one Fe3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-761481
- 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; Li2FePO5; Fe-Li-O-P
- OSTI Identifier:
- 1292007
- DOI:
- https://doi.org/10.17188/1292007
Citation Formats
The Materials Project. Materials Data on Li2FePO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1292007.
The Materials Project. Materials Data on Li2FePO5 by Materials Project. United States. doi:https://doi.org/10.17188/1292007
The Materials Project. 2020.
"Materials Data on Li2FePO5 by Materials Project". United States. doi:https://doi.org/10.17188/1292007. https://www.osti.gov/servlets/purl/1292007. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1292007,
title = {Materials Data on Li2FePO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FePO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.12 Å) and two longer (2.39 Å) Li–O bond lengths. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.80 Å) and four longer (2.06 Å) Fe–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one Fe3+ atom.},
doi = {10.17188/1292007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}