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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 orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl3O6 by Materials Project

YAl3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent AlO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent YO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two 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↗
DOE OSTI2020

Materials Data on Y3AlO6 by Materials Project

Y3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent YO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Y–O bond distances ranging from 2.24–2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent YO6 pentagonal pyramids and edges with six equivalent YO6 pentagonal pyramids. All Al–O bond lengths are 2.00 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent YO6 pentagonal pyramids and edges with six equivalent YO6 pentagonal pyramids. All Al–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Al trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Y3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗