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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YAlO3 by Materials Project

YAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Al3+ atoms to form distorted corner-sharing OY2Al2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAlO3 by Materials Project

YAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Y3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.26 Å) and six longer (2.65 Å) Y–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Al–O bond lengths are 1.91 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAlO3 by Materials Project

YAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.27 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.82 Å) and three longer (2.01 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 three equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OY3Al tetrahedra.

36 MATERIALS SCIENCE↗