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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Lu3Al5O12 by Materials Project

Lu3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.41 Å) Lu–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Al–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlO3 by Materials Project

LuAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.21 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent LuO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.84 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 to three equivalent Lu3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLu3Al 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 Lu3AlO6 by Materials Project

Lu3AlO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with two AlO6 octahedra, corners with four equivalent LuO6 pentagonal pyramids, edges with two AlO6 octahedra, and edges with four equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Lu–O bond distances ranging from 2.16–2.28 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 LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.98 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LuO6 pentagonal pyramids and edges with six equivalent LuO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlO3 by Materials Project

LuAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.60 Å. In the second Lu3+ site, Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.59 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.79 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 Lu3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLu3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3AlO6 by Materials Project

Lu3AlO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five LuO7 pentagonal bipyramids, corners with three equivalent AlO4 tetrahedra, edges with five LuO7 pentagonal bipyramids, an edgeedge with one AlO4 tetrahedra, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.15–2.50 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, edges with eight LuO7 pentagonal bipyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.40 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with seven LuO7 pentagonal bipyramids and edges with three LuO7 pentagonal bipyramids. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Lu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Al2O9 by Materials Project

Lu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.59 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.14–2.32 Å. In the third Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent LuO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Lu–O bond distances ranging from 2.19–2.45 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.72 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 three equivalent LuO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent LuO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form distorted corner-sharing OLu3Al tetrahedra. In the sixth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with five OLu3Al tetrahedra and edges with two OLu4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with four OLu3Al tetrahedra and edges with two OLu4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4Al2O9 by Materials Project

Lu4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.32 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.33 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.59 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent AlO4 trigonal pyramids, edges with two equivalent LuO6 octahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO4 trigonal pyramid. There are a spread of Lu–O bond distances ranging from 2.22–2.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 trigonal pyramids that share corners with two equivalent LuO6 octahedra, corners with two equivalent LuO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is three shorter (1.76 Å) and one longer (1.77 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 LuO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, a cornercorner with one AlO4 trigonal pyramid, and an edgeedge with one LuO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu2Al2 tetrahedra and edges with three OLu4 tetrahedra. In the third O2- site, O2- is bonded to two Lu3+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing OLu2Al2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Al3+ atom to form distorted OLu3Al tetrahedra that share corners with six OLu4 tetrahedra and an edgeedge with one OLu2Al2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuAlO3 by Materials Project

LuAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Lu–O bond lengths are 2.60 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 LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.84 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗