U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Bi2PbO9 by Materials Project
Abstract
Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are five shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are two shorter (2.20 Å) and fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228435
- 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; Ba3Bi2PbO9; Ba-Bi-O-Pb
- OSTI Identifier:
- 1728447
- DOI:
- https://doi.org/10.17188/1728447
Citation Formats
The Materials Project. Materials Data on Ba3Bi2PbO9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728447.
The Materials Project. Materials Data on Ba3Bi2PbO9 by Materials Project. United States. doi:https://doi.org/10.17188/1728447
The Materials Project. 2020.
"Materials Data on Ba3Bi2PbO9 by Materials Project". United States. doi:https://doi.org/10.17188/1728447. https://www.osti.gov/servlets/purl/1728447. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728447,
title = {Materials Data on Ba3Bi2PbO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are five shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are two shorter (2.20 Å) and four longer (2.21 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (2.20 Å) and two longer (2.21 Å) Bi–O bond lengths. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Bi–O bond lengths are 2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pb4+, and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom.},
doi = {10.17188/1728447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}