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DOE OSTI2020

Materials Data on K3Lu(PO4)2 by Materials Project

K3Lu(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.88 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.13 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 2.16–2.27 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. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 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. The corner-sharing octahedra tilt angles range from 10–18°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom.

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Materials Data on Ba3Lu2MoO9 by Materials Project

Ba3Lu2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 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 twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent LuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Ba–O bond lengths. 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 BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five equivalent LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.05 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.11 Å) and three longer (2.30 Å) Lu–O bond lengths. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Mo–O bond lengths are 1.96 Å. 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 Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Lu3+ atoms.

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Materials Data on Lu2Si5Ni3 by Materials Project

Lu2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Lu–Si bond distances ranging from 2.83–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.34 Å) and two longer (2.58 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.24–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Lu3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.45 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Ni2+, and two equivalent Si+2.40- atoms.

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Materials Data on Lu2CoTe2(SO7)2 by Materials Project

Lu2CoTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.19–2.52 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Co–O bond distances ranging from 2.05–2.14 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one Co2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+, one Co2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Te4+ atom.

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Materials Data on Ca3Lu2(GeO4)3 by Materials Project

Ca3Lu2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.61 Å) Ca–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Lu3+, and one Ge4+ atom.

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Materials Data on LuCoB4 by Materials Project

LuCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.53–2.67 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.16–2.27 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.68–1.72 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Co3+, and three B+1.50- atoms.

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Materials Data on LuNbO4 by Materials Project

LuNbO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Lu–O bond distances ranging from 2.14–2.36 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Lu3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLu3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Lu3+ and two equivalent Nb5+ atoms.

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Materials Data on Ba5Lu2ZrAl2O13 by Materials Project

Ba5Lu2ZrAl2O13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, faces with four equivalent LuO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.03 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.90 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.22 Å) Lu–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent LuO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Lu3+, and one Zr4+ atom to form a mixture of distorted corner, edge, and face-sharing OBa4LuZr octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Al3+ atom.

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Materials Data on NaLuTiO4 by Materials Project

NaLuTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. Lu3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.10–2.70 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Na1+, two equivalent Lu3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti4+ atoms to form distorted edge-sharing OLu2Ti2 tetrahedra.

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Materials Data on LuSc(BO3)2 by Materials Project

LuSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–O bond lengths are 2.24 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sc–O bond lengths are 2.14 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 one Lu3+, one Sc3+, and one B3+ atom.

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Materials Data on Lu2Si2O7 by Materials Project

Lu2Si2O7 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent SiO4 tetrahedra, edges with five equivalent LuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five equivalent LuO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom.

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Materials Data on KLu(MoO4)2 by Materials Project

KLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.34 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.70 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Lu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Lu3+, and one Mo6+ atom.

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Materials Data on LuSeI by Materials Project

LuISe crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two selenium molecules and two LuI clusters. In each LuI cluster, Lu3+ is bonded in a single-bond geometry to one I1- atom. The Lu–I bond length is 2.75 Å. I1- is bonded in a single-bond geometry to one Lu3+ atom.

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Materials Data on Na2LiLuCl6 by Materials Project

Na2LiLuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Na–Cl bond lengths are 3.59 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.56 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Li1+, and one Lu3+ atom.

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Materials Data on Rb2LuCl5 by Materials Project

Rb2LuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.72 Å. Lu3+ is bonded to six Cl1- atoms to form corner-sharing LuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–Cl bond distances ranging from 2.52–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Lu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Lu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Lu3+ atoms.

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Materials Data on LuCuSb2 by Materials Project

LuCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.13 Å) and four longer (3.22 Å) Lu–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.68 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.01 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrLuS3 by Materials Project

LuPrS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. 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 49°. There are a spread of Lu–S bond distances ranging from 2.62–2.71 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Pr3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing SPr2Lu2 tetrahedra.

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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.

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