U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFe2(PO4)3 by Materials Project
Abstract
LiFe2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.45 Å. There are two inequivalent Fe sites. In the first Fe site, 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 1.97–2.03 Å. In the second Fe site, 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 1.96–2.10 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances rangingmore »
- Publication Date:
- Other Number(s):
- mp-697784
- 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; Fe-Li-O-P; LiFe2(PO4)3; crystal structure
- OSTI Identifier:
- 1285207
- DOI:
- https://doi.org/10.17188/1285207
Citation Formats
Materials Data on LiFe2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285207.
Materials Data on LiFe2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1285207
2020.
"Materials Data on LiFe2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1285207. https://www.osti.gov/servlets/purl/1285207. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285207,
title = {Materials Data on LiFe2(PO4)3 by Materials Project},
abstractNote = {LiFe2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.45 Å. There are two inequivalent Fe sites. In the first Fe site, 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 1.97–2.03 Å. In the second Fe site, 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 1.96–2.10 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom.},
doi = {10.17188/1285207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}