U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb4Pb3O13 by Materials Project
Abstract
Pb3Nb4O13 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atomsmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173546
- 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; Nb4Pb3O13; Nb-O-Pb
- OSTI Identifier:
- 1674904
- DOI:
- https://doi.org/10.17188/1674904
Citation Formats
The Materials Project. Materials Data on Nb4Pb3O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674904.
The Materials Project. Materials Data on Nb4Pb3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1674904
The Materials Project. 2020.
"Materials Data on Nb4Pb3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1674904. https://www.osti.gov/servlets/purl/1674904. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1674904,
title = {Materials Data on Nb4Pb3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3Nb4O13 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. All Nb–O bond lengths are 2.02 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with four equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are two 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 two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.83 Å. In the second Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with four equivalent PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1674904},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}