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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmAlO3 by Materials Project

TmAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.60 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Al3+ atoms to form distorted corner-sharing OTm2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlO3 by Materials Project

TmAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form distorted TmO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.23 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent TmO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.83 Å) and three longer (1.98 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tm3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OTm3Al tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗