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Title: Materials Data on Nb2PbO6 by Materials Project

Abstract

PbNb2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent PbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Nb–O bond distances ranging from 1.85–2.19 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share edges with twelve equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.76–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and onemore » Pb2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558608
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; Nb2PbO6; Nb-O-Pb
OSTI Identifier:
1270420
DOI:
10.17188/1270420

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb2PbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270420.
Persson, Kristin, & Project, Materials. Materials Data on Nb2PbO6 by Materials Project. United States. doi:10.17188/1270420.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb2PbO6 by Materials Project". United States. doi:10.17188/1270420. https://www.osti.gov/servlets/purl/1270420. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1270420,
title = {Materials Data on Nb2PbO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PbNb2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent PbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Nb–O bond distances ranging from 1.85–2.19 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share edges with twelve equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.76–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms.},
doi = {10.17188/1270420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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