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Title: Materials Data on Ba4Cu3PbO9 by Materials Project

Abstract

Ba4Cu3PbO9 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.90 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.05 Å) Cu–O bond length. Pb4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuPb octahedra, and faces with four equivalent OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Pb4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

Authors:
Publication Date:
Other Number(s):
mp-1023127
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; Ba4Cu3PbO9; Ba-Cu-O-Pb
OSTI Identifier:
1354973
DOI:
https://doi.org/10.17188/1354973

Citation Formats

The Materials Project. Materials Data on Ba4Cu3PbO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1354973.
The Materials Project. Materials Data on Ba4Cu3PbO9 by Materials Project. United States. doi:https://doi.org/10.17188/1354973
The Materials Project. 2020. "Materials Data on Ba4Cu3PbO9 by Materials Project". United States. doi:https://doi.org/10.17188/1354973. https://www.osti.gov/servlets/purl/1354973. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1354973,
title = {Materials Data on Ba4Cu3PbO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Cu3PbO9 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.90 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.05 Å) Cu–O bond length. Pb4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuPb octahedra, and faces with four equivalent OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Pb4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–66°.},
doi = {10.17188/1354973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}