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Title: Materials Data on FeP2(PbO5)2 by Materials Project

Abstract

FeP2(PbO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fifth O2-more » site, O2- is bonded in a distorted single-bond geometry to one Fe2+ and two equivalent Pb4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1212751
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; FeP2(PbO5)2; Fe-O-P-Pb
OSTI Identifier:
1758702
DOI:
https://doi.org/10.17188/1758702

Citation Formats

The Materials Project. Materials Data on FeP2(PbO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758702.
The Materials Project. Materials Data on FeP2(PbO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758702
The Materials Project. 2020. "Materials Data on FeP2(PbO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758702. https://www.osti.gov/servlets/purl/1758702. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758702,
title = {Materials Data on FeP2(PbO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeP2(PbO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.08 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe2+ and two equivalent Pb4+ atoms.},
doi = {10.17188/1758702},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}