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DOE OSTI2020

Materials Data on K3LuCl6 by Materials Project

K3LuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All K–Cl bond lengths are 3.93 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.97 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a linear geometry to five K1+ and one Lu3+ atom.

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Materials Data on KLuO2 by Materials Project

KLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.79 Å. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.26 Å. O2- is bonded to three equivalent K1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OK3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LuAgTe2 by Materials Project

LuAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six Te2- atoms to form LuTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent LuTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.01 Å) and three longer (3.11 Å) Lu–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent LuTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–58°. There are one shorter (2.77 Å) and three longer (2.85 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Lu3+ and three equivalent Ag1+ atoms to form TeLu3Ag3 octahedra that share corners with six equivalent TeLu3Ag trigonal pyramids, edges with six equivalent TeLu3Ag3 octahedra, and edges with three equivalent TeLu3Ag trigonal pyramids. In the second Te2- site, Te2- is bonded to three equivalent Lu3+ and one Ag1+ atom to form distorted TeLu3Ag trigonal pyramids that share corners with six equivalent TeLu3Ag3 octahedra, corners with six equivalent TeLu3Ag trigonal pyramids, and edges with three equivalent TeLu3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–64°.

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Materials Data on KLu3F10 by Materials Project

KLu3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to sixteen F1- atoms to form distorted edge-sharing KF16 tetrahedra. There are four shorter (2.72 Å) and twelve longer (3.16 Å) K–F bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.32 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing FKLu3 tetrahedra.

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Materials Data on LuCuS2 by Materials Project

LuCuS2 is Ilmenite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with six equivalent CuS4 trigonal pyramids, edges with four equivalent LuS6 octahedra, and edges with three equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Lu–S bond distances ranging from 2.62–2.74 Å. Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with six equivalent LuS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three equivalent LuS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 7–67°. There are a spread of Cu–S bond distances ranging from 2.28–2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Lu3+ and one Cu1+ atom. In the second S2- site, S2- is bonded to three equivalent Lu3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SLu3Cu3 octahedra.

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Materials Data on Ba2LuMoO6 by Materials Project

Ba2LuMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 2.98 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.19 Å. Mo5+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Mo5+ atom.

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Materials Data on BaLuFe4O7 by Materials Project

BaLuFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.21 Å) Ba–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.22 Å) and four longer (2.24 Å) Lu–O bond lengths. Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Lu3+, and two equivalent Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.25+ atoms.

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Materials Data on KLiLu2(MoO4)4 by Materials Project

KLiLu2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.16 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Lu3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.

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Materials Data on K2LuAuCl6 by Materials Project

K2LuAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent LuCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.76 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Lu3+, and one Au1+ atom.

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Materials Data on LuPaO4 by Materials Project

PaLuO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.30 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.32 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Lu3+ atoms to form a mixture of corner and edge-sharing OLu2Pa2 tetrahedra.

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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 ten O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.42 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-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+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four 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 LuCo5P3 by Materials Project

LuCo5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six P3- atoms to form distorted LuP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with ten CoP4 tetrahedra, and faces with two equivalent LuP6 pentagonal pyramids. There are a spread of Lu–P bond distances ranging from 2.76–2.82 Å. There are five inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.21–2.57 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.26–2.31 Å. In the third Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.32 Å. In the fourth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent LuP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent LuP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.29 Å. In the fifth Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with six equivalent LuP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, an edgeedge with one LuP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.21 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.20+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.20+ atoms.

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Materials Data on Lu2MgS4 by Materials Project

MgLu2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.59 Å) and four longer (3.10 Å) Mg–S bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Lu–S bond distances ranging from 2.66–3.08 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Lu3+ atoms.

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Materials Data on Rb2LuCuCl6 by Materials Project

Rb2LuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.65 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Lu3+, and one Cu1+ atom.

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Materials Data on LuCuAs2 by Materials Project

LuCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are four shorter (2.88 Å) and four longer (3.01 Å) Lu–As bond lengths. Cu1+ is bonded to four equivalent As2- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.53 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent As2- atoms. All As–As bond lengths are 2.73 Å. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four equivalent Lu3+ and four equivalent Cu1+ atoms.

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Materials Data on Lu2(GePt3)3 by Materials Project

Lu2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Lu–Pt bond distances ranging from 2.95–3.19 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.71 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two Ge4+ atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.72 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Lu3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.46 Å. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.92 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms.

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Materials Data on Lu2CuTe2(SO7)2 by Materials Project

Lu2CuTe2(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 CuO6 octahedra, and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.55 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent LuO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. 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 bent 150 degrees geometry to one Lu3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted 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 Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+, one Cu2+, 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 LuCuPbS3 by Materials Project

LuCuPbS3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent LuS6 octahedra. There are two shorter (2.32 Å) and two longer (2.39 Å) Cu–S bond lengths. Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.67 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+, one Cu1+, and three equivalent Pb2+ atoms.

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