U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2FeP2O7 by Materials Project
Abstract
Li2FeP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–78°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-695805
- 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; Li2FeP2O7; Fe-Li-O-P
- OSTI Identifier:
- 1284888
- DOI:
- https://doi.org/10.17188/1284888
Citation Formats
The Materials Project. Materials Data on Li2FeP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284888.
The Materials Project. Materials Data on Li2FeP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1284888
The Materials Project. 2020.
"Materials Data on Li2FeP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1284888. https://www.osti.gov/servlets/purl/1284888. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1284888,
title = {Materials Data on Li2FeP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–78°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.38 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with five LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe2+, and one P5+ atom.},
doi = {10.17188/1284888},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}