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DOE OSTI2020

Materials Data on Er3Al5O12 by Materials Project

Er3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Er–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlO3 by Materials Project

ErAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form distorted ErO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent ErO6 octahedra. All Er–O bond lengths are 2.25 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent ErO6 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 (1.99 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Er3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OEr3Al tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAlO3 by Materials Project

ErAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to twelve equivalent O2- atoms to form ErO12 cuboctahedra that share corners with twelve equivalent ErO12 cuboctahedra, faces with six equivalent ErO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Er–O bond lengths are 2.61 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent ErO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗