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

Abstract

Fe(PO3)4 crystallizes in the monoclinic C2/m 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 a spread of Fe–O bond distances ranging from 2.00–2.03 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 two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted 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 two equivalent P atoms. In the third Omore » site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-31874
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; Fe(PO3)4; Fe-O-P
OSTI Identifier:
1205953
DOI:
10.17188/1205953

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205953.
Persson, Kristin, & Project, Materials. Materials Data on Fe(PO3)4 by Materials Project. United States. doi:10.17188/1205953.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe(PO3)4 by Materials Project". United States. doi:10.17188/1205953. https://www.osti.gov/servlets/purl/1205953. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1205953,
title = {Materials Data on Fe(PO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe(PO3)4 crystallizes in the monoclinic C2/m 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 a spread of Fe–O bond distances ranging from 2.00–2.03 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 two equivalent FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted 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 two equivalent P atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms.},
doi = {10.17188/1205953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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