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Title: Materials Data on BaTiAlCuO5 by Materials Project

Abstract

BaTiCuAlO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.99 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent TiO5 square pyramids. There is one shorter (1.83 Å) and four longer (1.96 Å) Ti–O bond length. Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.73 Å) Cu–O bond lengths. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.43 Å) Al–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Cu1+, and twomore » equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Ti4+, and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-7210
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; BaTiAlCuO5; Al-Ba-Cu-O-Ti
OSTI Identifier:
1322564
DOI:
https://doi.org/10.17188/1322564

Citation Formats

The Materials Project. Materials Data on BaTiAlCuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1322564.
The Materials Project. Materials Data on BaTiAlCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1322564
The Materials Project. 2020. "Materials Data on BaTiAlCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1322564. https://www.osti.gov/servlets/purl/1322564. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1322564,
title = {Materials Data on BaTiAlCuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiCuAlO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.99 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share a cornercorner with one CuO5 square pyramid and corners with four equivalent TiO5 square pyramids. There is one shorter (1.83 Å) and four longer (1.96 Å) Ti–O bond length. Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.73 Å) Cu–O bond lengths. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.18 Å) and four longer (2.43 Å) Al–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Ti4+, and one Cu1+ atom.},
doi = {10.17188/1322564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}