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DOE OSTI2020

Materials Data on TaAlO4 by Materials Project

TaAlO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.30 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to one Ta5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OTaAl3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TaAlO4 by Materials Project

TaAlO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is four shorter (1.95 Å) and two longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TaAlO4 by Materials Project

TaAlO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md 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 four equivalent AlO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Al–O bond distances ranging from 1.91–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗