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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb3Al5O12 by Materials Project

Yb3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.48 Å) Yb–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 48°. 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 1.92 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlO3 by Materials Project

YbAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Yb–O bond lengths are 2.62 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 YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlO3 by Materials Project

YbAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.30 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent YbO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.79 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Yb3+ and one Al3+ atom. 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 Yb4Al2O9 by Materials Project

Yb4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with five AlO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.26–2.45 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.67 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.78 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.61 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 YbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent YbO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 tetrahedra that share corners with five OYb3Al tetrahedra, corners with two equivalent OYb3Al trigonal pyramids, edges with two OYb4 tetrahedra, and an edgeedge with one OYb3Al trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Yb3+ and one Al3+ atom to form distorted OYb3Al tetrahedra that share corners with six OYb4 tetrahedra, a cornercorner with one OYb3Al trigonal pyramid, an edgeedge with one OYb2Al2 tetrahedra, and an edgeedge with one OYb3Al trigonal pyramid. In the fifth O2- site, O2- is bonded to two Yb3+ and two Al3+ atoms to form distorted OYb2Al2 tetrahedra that share corners with three OYb4 tetrahedra, edges with two OYb4 tetrahedra, and an edgeedge with one OYb3Al trigonal pyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Al3+ atom to form distorted OYb3Al trigonal pyramids that share corners with six OYb4 tetrahedra and edges with three OYb2Al2 tetrahedra. In the eighth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 tetrahedra that share corners with six OYb4 tetrahedra, corners with three equivalent OYb3Al trigonal pyramids, and edges with three OYb4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Yb3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAlO3 by Materials Project

YbAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.41–2.57 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There is four shorter (1.87 Å) and two longer (1.88 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Yb3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Al2O5 by Materials Project

Yb2Al2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Yb–O bond lengths are 2.39 Å. In the second Yb2+ site, Yb2+ is bonded to twelve O2- atoms to form YbO12 cuboctahedra that share corners with four equivalent YbO12 cuboctahedra, faces with four equivalent YbO12 cuboctahedra, and faces with eight equivalent AlO5 square pyramids. There are four shorter (2.60 Å) and eight longer (2.78 Å) Yb–O bond lengths. Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share corners with five equivalent AlO5 square pyramids and faces with four equivalent YbO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.86 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Yb2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Yb2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗