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Title: Materials Data on Li2Fe2P2O9F by Materials Project

Abstract

Li2Fe2P2O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. The Li–F bond length is 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with two equivalent FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Fe–O bond distances ranging from 1.84–2.04 Å. The Fe–F bond length is 2.02 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with two equivalent FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Fe–O bond distances rangingmore » from 1.86–2.05 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted 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 trigonal non-coplanar geometry to one Li and two Fe atoms. F is bonded in a distorted trigonal planar geometry to one Li and two Fe atoms.« less

Publication Date:
Other Number(s):
mp-1222971
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2Fe2P2O9F; F-Fe-Li-O-P
OSTI Identifier:
1740432
DOI:
https://doi.org/10.17188/1740432

Citation Formats

The Materials Project. Materials Data on Li2Fe2P2O9F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740432.
The Materials Project. Materials Data on Li2Fe2P2O9F by Materials Project. United States. doi:https://doi.org/10.17188/1740432
The Materials Project. 2020. "Materials Data on Li2Fe2P2O9F by Materials Project". United States. doi:https://doi.org/10.17188/1740432. https://www.osti.gov/servlets/purl/1740432. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740432,
title = {Materials Data on Li2Fe2P2O9F by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Fe2P2O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. The Li–F bond length is 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with two equivalent FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Fe–O bond distances ranging from 1.84–2.04 Å. The Fe–F bond length is 2.02 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with two equivalent FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a distorted 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 trigonal non-coplanar geometry to one Li and two Fe atoms. F is bonded in a distorted trigonal planar geometry to one Li and two Fe atoms.},
doi = {10.17188/1740432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}