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Title: Materials Data on Fe3(PO5)2 by Materials Project

Abstract

Fe3(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the second O site, Omore » 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 3-coordinate geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms.« less

Publication Date:
Other Number(s):
mp-1194229
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; Fe3(PO5)2; Fe-O-P
OSTI Identifier:
1746719
DOI:
https://doi.org/10.17188/1746719

Citation Formats

The Materials Project. Materials Data on Fe3(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746719.
The Materials Project. Materials Data on Fe3(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746719
The Materials Project. 2020. "Materials Data on Fe3(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746719. https://www.osti.gov/servlets/purl/1746719. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746719,
title = {Materials Data on Fe3(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two 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 3-coordinate geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms.},
doi = {10.17188/1746719},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}