Materials Data on TaAlO4 by Materials Project
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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1312817
- Report Number(s):
- mp-8898
- Country of Publication:
- United States
- Language:
- English
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