U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiFeP2O7 by Materials Project
Abstract
LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1101521
- 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; LiFeP2O7; Fe-Li-O-P
- OSTI Identifier:
- 1677034
- DOI:
- https://doi.org/10.17188/1677034
Citation Formats
The Materials Project. Materials Data on LiFeP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677034.
The Materials Project. Materials Data on LiFeP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1677034
The Materials Project. 2020.
"Materials Data on LiFeP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1677034. https://www.osti.gov/servlets/purl/1677034. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1677034,
title = {Materials Data on LiFeP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeP2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three FeO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.48–1.72 Å. There are fourteen 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 bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.},
doi = {10.17188/1677034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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