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Title: Materials Data on Nb6(Pb2O5)5 by Materials Project

Abstract

Nb6(Pb2O5)5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–75°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+more » is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Pb–O bond distances ranging from 2.43–2.64 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Pb–O bond distances ranging from 2.21–2.27 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.15 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.09 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.14 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.17 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.23 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675506
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; Nb6(Pb2O5)5; Nb-O-Pb
OSTI Identifier:
1282729
DOI:
https://doi.org/10.17188/1282729

Citation Formats

The Materials Project. Materials Data on Nb6(Pb2O5)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282729.
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The Materials Project. Materials Data on Nb6(Pb2O5)5 by Materials Project. United States. doi:https://doi.org/10.17188/1282729
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The Materials Project. 2020. "Materials Data on Nb6(Pb2O5)5 by Materials Project". United States. doi:https://doi.org/10.17188/1282729. https://www.osti.gov/servlets/purl/1282729. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1282729,
title = {Materials Data on Nb6(Pb2O5)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb6(Pb2O5)5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–75°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Pb–O bond distances ranging from 2.43–2.64 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Pb–O bond distances ranging from 2.21–2.27 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.15 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.09 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.14 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.17 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.23 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.},
doi = {10.17188/1282729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1282729
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