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Title: Materials Data on Nb8Pb6O25 by Materials Project

Abstract

Nb8Pb6O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharingmore » octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.74 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.77 Å. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.91 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-1173563
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; Nb8Pb6O25; Nb-O-Pb
OSTI Identifier:
1679755
DOI:
https://doi.org/10.17188/1679755

Citation Formats

The Materials Project. Materials Data on Nb8Pb6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679755.
The Materials Project. Materials Data on Nb8Pb6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1679755
The Materials Project. 2020. "Materials Data on Nb8Pb6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1679755. https://www.osti.gov/servlets/purl/1679755. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679755,
title = {Materials Data on Nb8Pb6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb8Pb6O25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Nb+4.75+ sites. In the first Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the second Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the third Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. In the fourth Nb+4.75+ site, Nb+4.75+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.74 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.77 Å. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.91 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb+4.75+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb+4.75+ and one Pb2+ atom.},
doi = {10.17188/1679755},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}