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All sourcesNASA NTRSDOE OSTI
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 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↗