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Title: Materials Data on FePO4 by Materials Project

Abstract

FePO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694541
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; FePO4; Fe-O-P
OSTI Identifier:
1284678
DOI:
10.17188/1284678

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FePO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284678.
Persson, Kristin, & Project, Materials. Materials Data on FePO4 by Materials Project. United States. doi:10.17188/1284678.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FePO4 by Materials Project". United States. doi:10.17188/1284678. https://www.osti.gov/servlets/purl/1284678. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1284678,
title = {Materials Data on FePO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FePO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.},
doi = {10.17188/1284678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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