U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaAlO4 by Materials Project
Abstract
TaAlO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with six equivalent AlO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Al3+ atom.
- Publication Date:
- Other Number(s):
- mp-8898
- 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-O-Ta; TaAlO4; crystal structure
- OSTI Identifier:
- 1312817
- DOI:
- https://doi.org/10.17188/1312817
Citation Formats
Materials Data on TaAlO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312817.
Materials Data on TaAlO4 by Materials Project. United States. doi:https://doi.org/10.17188/1312817
2020.
"Materials Data on TaAlO4 by Materials Project". United States. doi:https://doi.org/10.17188/1312817. https://www.osti.gov/servlets/purl/1312817. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1312817,
title = {Materials Data on TaAlO4 by Materials Project},
abstractNote = {TaAlO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with six equivalent AlO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra, an edgeedge with one TaO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Al–O bond distances ranging from 1.89–1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Al3+ atom.},
doi = {10.17188/1312817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}