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

Abstract

NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 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 NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linearmore » geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1220306
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; NbFe(PbO3)2; Fe-Nb-O-Pb
OSTI Identifier:
1686678
DOI:
https://doi.org/10.17188/1686678

Citation Formats

The Materials Project. Materials Data on NbFe(PbO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686678.
The Materials Project. Materials Data on NbFe(PbO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1686678
The Materials Project. 2020. "Materials Data on NbFe(PbO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1686678. https://www.osti.gov/servlets/purl/1686678. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1686678,
title = {Materials Data on NbFe(PbO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 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 NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.},
doi = {10.17188/1686678},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}