DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on FeRe(PbO3)2 by Materials Project

Abstract

Pb2FeReO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Re–O bond distances ranging from 1.95–1.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.71–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometrymore » to one Re5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1224899
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; FeRe(PbO3)2; Fe-O-Pb-Re
OSTI Identifier:
1711166
DOI:
https://doi.org/10.17188/1711166

Citation Formats

The Materials Project. Materials Data on FeRe(PbO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711166.
The Materials Project. Materials Data on FeRe(PbO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711166
The Materials Project. 2020. "Materials Data on FeRe(PbO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711166. https://www.osti.gov/servlets/purl/1711166. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1711166,
title = {Materials Data on FeRe(PbO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2FeReO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Re–O bond distances ranging from 1.95–1.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.71–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms.},
doi = {10.17188/1711166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}