U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mvc-7210
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Ba-Cu-O-Ti; BaTiAlCuO5; crystal structure
- OSTI Identifier:
- 1322564
- DOI:
- https://doi.org/10.17188/1322564
Citation Formats
Materials Data on BaTiAlCuO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1322564.
Materials Data on BaTiAlCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1322564
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},
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}
}