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Title: Materials Data on FePO4F by Materials Project

Abstract

FePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 1.99 Å. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–O bond lengths are 2.00 Å. Both Fe–F bond lengths are 1.97 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedramore » that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 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 distorted bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Fe atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two Fe atoms.« less

Publication Date:
Other Number(s):
mp-772533
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; FePO4F; F-Fe-O-P
OSTI Identifier:
1301331
DOI:
10.17188/1301331

Citation Formats

The Materials Project. Materials Data on FePO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301331.
The Materials Project. Materials Data on FePO4F by Materials Project. United States. doi:10.17188/1301331.
The Materials Project. 2020. "Materials Data on FePO4F by Materials Project". United States. doi:10.17188/1301331. https://www.osti.gov/servlets/purl/1301331. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1301331,
title = {Materials Data on FePO4F by Materials Project},
author = {The Materials Project},
abstractNote = {FePO4F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 1.99 Å. In the second Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–O bond lengths are 2.00 Å. Both Fe–F bond lengths are 1.97 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted bent 120 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 distorted bent 120 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Fe atoms. In the second F site, F is bonded in a bent 120 degrees geometry to two Fe atoms.},
doi = {10.17188/1301331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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