U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeP2O7 by Materials Project
Abstract
LiFeP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.11 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, corners with three equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 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, corners with twomore »
- Publication Date:
- Other Number(s):
- mp-1101516
- 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; LiFeP2O7; crystal structure
- OSTI Identifier:
- 1711227
- DOI:
- https://doi.org/10.17188/1711227
Citation Formats
Materials Data on LiFeP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711227.
Materials Data on LiFeP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1711227
2020.
"Materials Data on LiFeP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1711227. https://www.osti.gov/servlets/purl/1711227. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1711227,
title = {Materials Data on LiFeP2O7 by Materials Project},
abstractNote = {LiFeP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.11 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, corners with three equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 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, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one P5+ atom.},
doi = {10.17188/1711227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}