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Title: Materials Data on Fe(PO3)4 by Materials Project

Abstract

Fe(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Fe–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.59 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 two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in amore » bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear 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 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two P atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-540054
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; Fe(PO3)4; Fe-O-P
OSTI Identifier:
1263652
DOI:
https://doi.org/10.17188/1263652

Citation Formats

The Materials Project. Materials Data on Fe(PO3)4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1263652.
The Materials Project. Materials Data on Fe(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1263652
The Materials Project. 2017. "Materials Data on Fe(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1263652. https://www.osti.gov/servlets/purl/1263652. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1263652,
title = {Materials Data on Fe(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe(PO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Fe–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.59 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 two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–40°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a linear 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 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two P atoms.},
doi = {10.17188/1263652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 18 00:00:00 EDT 2017},
month = {Tue Jul 18 00:00:00 EDT 2017}
}