DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba2PbO4 by Materials Project

Abstract

Ba2PbO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.12 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with seventeen OBa5Pb octahedra, edges with eight equivalent OBa5Pb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with two equivalent OBa4Pb2 octahedra, and faces with eight OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°.

Publication Date:
Other Number(s):
mp-20098
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; Ba2PbO4; Ba-O-Pb
OSTI Identifier:
1195247
DOI:
https://doi.org/10.17188/1195247

Citation Formats

The Materials Project. Materials Data on Ba2PbO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195247.
The Materials Project. Materials Data on Ba2PbO4 by Materials Project. United States. doi:https://doi.org/10.17188/1195247
The Materials Project. 2020. "Materials Data on Ba2PbO4 by Materials Project". United States. doi:https://doi.org/10.17188/1195247. https://www.osti.gov/servlets/purl/1195247. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1195247,
title = {Materials Data on Ba2PbO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PbO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.12 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.19 Å) and four longer (2.20 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Pb4+ atom to form distorted OBa5Pb octahedra that share corners with seventeen OBa5Pb octahedra, edges with eight equivalent OBa5Pb octahedra, and faces with four equivalent OBa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Pb4+ atoms to form OBa4Pb2 octahedra that share corners with fourteen OBa5Pb octahedra, edges with two equivalent OBa4Pb2 octahedra, and faces with eight OBa5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–54°.},
doi = {10.17188/1195247},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}