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Title: Materials Data on Fe3(PO8)2 by Materials Project

Abstract

Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(PO8)2 sheets oriented in the (0, 1, 0) direction. 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 PO4 tetrahedra. There are two shorter (1.88 Å) and four longer (2.17 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are five 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 3-coordinate geometry to two equivalent Fe and one P atom.more » In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.33 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1191345
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; Fe3(PO8)2; Fe-O-P
OSTI Identifier:
1742138
DOI:
https://doi.org/10.17188/1742138

Citation Formats

The Materials Project. Materials Data on Fe3(PO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742138.
The Materials Project. Materials Data on Fe3(PO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1742138
The Materials Project. 2020. "Materials Data on Fe3(PO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1742138. https://www.osti.gov/servlets/purl/1742138. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1742138,
title = {Materials Data on Fe3(PO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3(PO8)2 sheets oriented in the (0, 1, 0) direction. 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 PO4 tetrahedra. There are two shorter (1.88 Å) and four longer (2.17 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are five 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 3-coordinate geometry to two equivalent Fe and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.33 Å.},
doi = {10.17188/1742138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}