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Title: Materials Data on Ba4Ti(CuO3)3 by Materials Project

Abstract

Ba4Ti(CuO3)3 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 2.82 Å. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. 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 OBa4TiCu octahedra, and faces with four equivalent OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

Publication Date:
Other Number(s):
mp-1147699
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; Ba4Ti(CuO3)3; Ba-Cu-O-Ti
OSTI Identifier:
1656203
DOI:
https://doi.org/10.17188/1656203

Citation Formats

The Materials Project. Materials Data on Ba4Ti(CuO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656203.
The Materials Project. Materials Data on Ba4Ti(CuO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1656203
The Materials Project. 2020. "Materials Data on Ba4Ti(CuO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1656203. https://www.osti.gov/servlets/purl/1656203. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1656203,
title = {Materials Data on Ba4Ti(CuO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Ti(CuO3)3 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 2.82 Å. Ti4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.02 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. 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 OBa4TiCu octahedra, and faces with four equivalent OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°.},
doi = {10.17188/1656203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}