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Title: Materials Data on MgNb2(PbO3)3 by Materials Project

Abstract

Pb3MgNb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.95–2.18 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.23 Å. In the secondmore » Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-673624
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; MgNb2(PbO3)3; Mg-Nb-O-Pb
OSTI Identifier:
1282356
DOI:
10.17188/1282356

Citation Formats

The Materials Project. Materials Data on MgNb2(PbO3)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282356.
The Materials Project. Materials Data on MgNb2(PbO3)3 by Materials Project. United States. doi:10.17188/1282356.
The Materials Project. 2017. "Materials Data on MgNb2(PbO3)3 by Materials Project". United States. doi:10.17188/1282356. https://www.osti.gov/servlets/purl/1282356. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1282356,
title = {Materials Data on MgNb2(PbO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3MgNb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.95–2.18 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.23 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Pb2+ atoms.},
doi = {10.17188/1282356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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