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DOE OSTI2020

Materials Data on LuPS4 by Materials Project

LuPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuPS4 sheet oriented in the (1, 0, 0) direction. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent LuS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Lu–S bond distances ranging from 2.68–2.86 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LuS7 pentagonal bipyramid and edges with three equivalent LuS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Lu3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom.

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Materials Data on Lu2Ti2O7 by Materials Project

Lu2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.17 Å) and six longer (2.44 Å) Lu–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ti–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Ti4+ atoms.

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Materials Data on Eu(LuS2)2 by Materials Project

Eu(LuS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Lu–S bond distances ranging from 2.68–3.10 Å. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.84 Å) and four longer (3.06 Å) Eu–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Lu3+ and two equivalent Eu2+ atoms.

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Materials Data on LuSb by Materials Project

LuSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing LuSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Sb bond lengths are 3.05 Å. Sb3- is bonded to six equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SbLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Lu2Fe3Si5 by Materials Project

Lu2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.72–3.01 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.31 Å) and two longer (2.61 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.34–2.37 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to three equivalent Lu3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Fe2+ atoms.

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Materials Data on Lu2Te4O11 by Materials Project

Lu2Te4O11 crystallizes in the monoclinic C2/c 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 2.20–2.53 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.53 Å. In the second Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Te4+ atom.

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Materials Data on LuBi2BrO4 by Materials Project

LuBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.36 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Br bond lengths are 3.49 Å. O2- is bonded to two equivalent Lu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OLu2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

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Materials Data on LuTaO4 by Materials Project

LuTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with eight equivalent LuO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ta–O bond distances ranging from 1.90–2.17 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 Ta5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Lu3+ and two equivalent Ta5+ atoms.

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Materials Data on LuBi2IO4 by Materials Project

LuBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.36 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–I bond lengths are 3.65 Å. O2- is bonded to two equivalent Lu3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OLu2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.

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Materials Data on LuBi2ClO4 by Materials Project

LuBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.35 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.24 Å. All Bi–Cl bond lengths are 3.40 Å. O2- is bonded to two equivalent Lu3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OLu2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

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Materials Data on Ba3Lu2Zn5O11 by Materials Project

Ba3Lu2Zn5O11 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.33 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six ZnO4 tetrahedra and edges with three equivalent LuO6 octahedra. There are three shorter (2.21 Å) and three longer (2.25 Å) Lu–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (1.99 Å) and two longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Lu3+, and two Zn2+ atoms to form distorted OBa2LuZn2 trigonal bipyramids that share corners with two equivalent OBa6 octahedra, a cornercorner with one OZn4 tetrahedra, corners with three equivalent OBa2LuZn2 trigonal bipyramids, and edges with four equivalent OBa2LuZn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three equivalent Lu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ and three equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra.

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Materials Data on RbLu(SO4)2 by Materials Project

RbLu(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.43 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Lu3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one S6+ atom.

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Materials Data on CsLuP2O7 by Materials Project

CsLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.

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Materials Data on Ba3LuRu2O9 by Materials Project

Ba3LuRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LuO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.91–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LuO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.96 Å) and six longer (2.97 Å) Ba–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Lu–O bond lengths are 2.18 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.98 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.

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Materials Data on LuPO4 by Materials Project

LuPO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.38 Å) Lu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom.

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Materials Data on LuU4S5O4 by Materials Project

U4LuS5O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U+3.75+ sites. In the first U+3.75+ site, U+3.75+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (2.92 Å) U–S bond lengths. All U–O bond lengths are 2.37 Å. In the second U+3.75+ site, U+3.75+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.97 Å. All U–O bond lengths are 2.28 Å. Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.68 Å) Lu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five equivalent U+3.75+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.75+ and one Lu3+ atom. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent Lu3+ atoms. O2- is bonded to four U+3.75+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

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Materials Data on Ba3LuIr2O9 by Materials Project

Ba3LuIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LuO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.93–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LuO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.96 Å) and six longer (2.99 Å) Ba–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms.

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Materials Data on K3LuSi2O7 by Materials Project

K3LuSi2O7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted q6 geometry to nine equivalent O2- atoms. There are six shorter (2.88 Å) and three longer (3.05 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Lu–O bond lengths are 2.22 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There is three shorter (1.64 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

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