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DOE OSTI2020

Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Lu–O bond distances ranging from 2.19–2.31 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six equivalent LuO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LuO6 octahedra and edges with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Te–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Lu3TaO7 by Materials Project

Lu3TaO7 crystallizes in the orthorhombic C222_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 two equivalent TaO6 octahedra, a cornercorner with one LuO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Lu–O bond distances ranging from 2.15–2.39 Å. In the second 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 2.28–2.83 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with four equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Lu3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLu3Ta tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2Sb2O7 by Materials Project

Lu2Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Lu–O bond distances ranging from 2.22–2.31 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 2.26–2.43 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Sb–O bond distances ranging from 2.18–2.56 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent LuO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–67°. There are a spread of Sb–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Lu3+ and two Sb4+ atoms to form distorted OLu2Sb2 tetrahedra that share corners with four equivalent OLu3Sb tetrahedra and edges with four OLu2Sb2 tetrahedra. In the second O2- site, O2- is bonded to three Lu3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OLu3Sb tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Lu3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Lu4(B2O5)3 by Materials Project

Lu4(B2O5)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are three shorter (2.11 Å) and three longer (2.29 Å) Lu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on LuBO3 by Materials Project

LuBO3 is Calcite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.23 Å) and two longer (2.24 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.23 Å) and two longer (2.24 Å) Lu–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2GeO5 by Materials Project

Lu2GeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.30 Å. In the second 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 2.14–2.68 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Lu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on LuGaO3 by Materials Project

LuGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two 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 2.23–2.47 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.91–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with two equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and edges with two equivalent OLuGa3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Ga tetrahedra, corners with four equivalent OLuGa3 trigonal pyramids, edges with three equivalent OLu3Ga tetrahedra, and an edgeedge with one OLuGa3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form distorted OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Ga3+ atoms to form OLuGa3 trigonal pyramids that share corners with six equivalent OLu3Ga tetrahedra, corners with six equivalent OLuGa3 trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Lu2GeO5 by Materials Project

Lu2GeO5 crystallizes in the orthorhombic Pnma 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 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent GeO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one GeO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent GeO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.27–2.32 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent GeO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.92 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with fourteen OLu4 tetrahedra and edges with four OLu3Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two Lu3+ and two equivalent Ge4+ atoms to form distorted OLu2Ge2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ge tetrahedra. In the fourth O2- site, O2- is bonded to three Lu3+ and one Ge4+ atom to form OLu3Ge tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ge tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLu3Ge tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the orthorhombic Pnma 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 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with five LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.23–2.33 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 hexagonal pyramids that share corners with two equivalent LuO7 hexagonal pyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with seven LuO7 hexagonal pyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.28–2.32 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four LuO7 hexagonal pyramids, corners with two equivalent TiO5 trigonal bipyramids, and edges with four LuO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form distorted OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with six OLu4 tetrahedra and edges with five OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form OLu3Ti tetrahedra that share corners with nine OLu4 tetrahedra and edges with four OLu3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Lu–O bond distances ranging from 2.23–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four LuO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Lu–O bond distances ranging from 2.17–2.28 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight LuO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu4 tetrahedra and edges with three OLu3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLu3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Lu4(B2O5)3 by Materials Project

Lu4(B2O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.64 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.63 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Lu3+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuScO3 by Materials Project

LuScO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two 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 2.26–2.55 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent ScO5 trigonal bipyramids and edges with three equivalent ScO5 trigonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.24–2.41 Å. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share a cornercorner with one LuO7 pentagonal bipyramid, corners with six equivalent ScO5 trigonal bipyramids, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.05–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Sc3+ atom to form OLu3Sc tetrahedra that share corners with ten OLu3Sc tetrahedra, corners with two equivalent OLuSc3 trigonal pyramids, edges with three equivalent OLu3Sc tetrahedra, and edges with two equivalent OLuSc3 trigonal pyramids. In the second O2- site, O2- is bonded to three Lu3+ and one Sc3+ atom to form distorted OLu3Sc tetrahedra that share corners with ten OLu3Sc tetrahedra, corners with four equivalent OLuSc3 trigonal pyramids, edges with three equivalent OLu3Sc tetrahedra, and an edgeedge with one OLuSc3 trigonal pyramid. In the third O2- site, O2- is bonded to one Lu3+ and three equivalent Sc3+ atoms to form distorted OLuSc3 trigonal pyramids that share corners with six equivalent OLu3Sc tetrahedra, corners with six OLuSc3 trigonal pyramids, and edges with three equivalent OLu3Sc tetrahedra. In the fourth O2- site, O2- is bonded to one Lu3+ and three equivalent Sc3+ atoms to form distorted OLuSc3 trigonal pyramids that share corners with six equivalent OLu3Sc tetrahedra, corners with six equivalent OLuSc3 trigonal pyramids, and edges with three equivalent OLu3Sc tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2B4O9 by Materials Project

Lu2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Lu–O bond distances ranging from 2.26–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.60 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Lu3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Lu3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Lu3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Lu3+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2GeO5 by Materials Project

Lu2GeO5 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.18–2.53 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent GeO4 tetrahedra, edges with three equivalent LuO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO7 pentagonal bipyramids and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLu2O4 by Materials Project

SrLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.83 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Lu–O bond distances ranging from 2.21–2.28 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OSr2Lu3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2P4O13 by Materials Project

Lu2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.15–2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.11–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–37°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one P5+ atom.

36 MATERIALS SCIENCE↗