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DOE OSTI2020

Materials Data on Lu2Pb2O7 by Materials Project

Lu2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.44 Å) Lu–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Pb–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pb4+ atoms to form a mixture of corner and edge-sharing OLu2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.

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Materials Data on LuGaO3 by Materials Project

LuGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.71 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OLu2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Ga3+ atoms.

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Materials Data on Rb3LuO3 by Materials Project

Rb3LuO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.95 Å) and two longer (3.15 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.18 Å. Lu3+ is bonded to four O2- atoms to form edge-sharing LuO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Rb1+ and one Lu3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Rb1+ and two equivalent Lu3+ atoms.

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Materials Data on Lu6TeO12 by Materials Project

Lu6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.

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Materials Data on Li2LuPCO7 by Materials Project

Li2LuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.64 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Lu3+, and one C4+ atom to form distorted edge-sharing OLi2LuC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Lu3+, and one C4+ atom to form distorted edge-sharing OLi2LuC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two equivalent Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Lu3+, and one P5+ atom.

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Materials Data on LuBO3 by Materials Project

LuBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–O bond lengths are 2.24 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.

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Materials Data on Lu2TeO6 by Materials Project

Lu2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent LuO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one LuO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.24 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te6+ atom.

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Materials Data on DyLuO3 by Materials Project

LuDyO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Lu–O bond distances ranging from 2.18–2.24 Å. Dy3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Dy3+ atoms to form distorted corner-sharing ODy2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Dy3+ atom.

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Materials Data on SrLu2O4 by Materials Project

SrLu2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.01 Å. 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 0–48°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Lu3+ atoms to form distorted OSr2Lu4 octahedra that share corners with two equivalent OSr2Lu4 octahedra, corners with eight equivalent OSr2Lu3 trigonal bipyramids, edges with two equivalent OSr2Lu4 octahedra, edges with four equivalent OSr2Lu2 tetrahedra, and edges with six equivalent OSr2Lu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Lu3+ atoms to form distorted OSr2Lu2 tetrahedra that share corners with two equivalent OSr2Lu2 tetrahedra, corners with ten equivalent OSr2Lu3 trigonal bipyramids, edges with four equivalent OSr2Lu4 octahedra, and edges with two equivalent OSr2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Lu3+ atoms to form distorted OSr2Lu3 trigonal bipyramids that share corners with four equivalent OSr2Lu4 octahedra, corners with five equivalent OSr2Lu2 tetrahedra, corners with two equivalent OSr2Lu3 trigonal bipyramids, edges with three equivalent OSr2Lu4 octahedra, an edgeedge with one OSr2Lu2 tetrahedra, and edges with five equivalent OSr2Lu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–42°.

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Materials Data on SrLu2O4 by Materials Project

SrLu2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent O2- atoms to form SrO4 tetrahedra that share corners with twelve equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. All Sr–O bond lengths are 2.39 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SrO4 tetrahedra and edges with six equivalent LuO6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Lu–O bond lengths. O2- is bonded to one Sr2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing OSrLu3 tetrahedra.

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Materials Data on LuTa3O9 by Materials Project

LuTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.49 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms.

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Materials Data on Lu2Nb2O7 by Materials Project

Lu2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.38 Å) Lu–O bond lengths. Nb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Nb4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Nb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu4 tetrahedra.

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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.

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Materials Data on LuAsO4 by Materials Project

LuAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.26 Å) and four longer (2.38 Å) Lu–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one As5+ atom.

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Materials Data on Na2LuPCO7 by Materials Project

Na2LuCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.73 Å. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.28 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.

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Materials Data on Lu2(SO4)3 by Materials Project

Lu2(SO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) Lu–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. All S–O bond lengths are 1.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one S6+ atom.

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Materials Data on Lu3Sb5O12 by Materials Project

Lu3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.55 Å) Lu–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.22 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Sb3+ atom.

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Materials Data on HoLuO3 by Materials Project

LuHoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.25 Å. Ho3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ho3+ atoms to form distorted corner-sharing OHo2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ho3+ atoms.

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