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DOE OSTI2020

Materials Data on Lu2MgSe4 by Materials Project

MgLu2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.72 Å) and four longer (3.27 Å) Mg–Se bond lengths. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.79–3.24 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Lu3+ atoms.

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Materials Data on Lu2Co3Si5 by Materials Project

Lu2Co3Si5 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 2.81–3.07 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.33 Å) and two longer (2.55 Å) Co–Si bond lengths. In the second Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.31 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 Co2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.48 Å) and two longer (2.74 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Co2+, and two equivalent Si+2.40- atoms.

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Materials Data on PrLuS3 by Materials Project

LuPrS3 is Ilmenite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form distorted LuS6 pentagonal pyramids that share corners with eight equivalent PrS6 octahedra, edges with two equivalent PrS6 octahedra, and faces with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Lu–S bond distances ranging from 2.67–2.81 Å. Pr3+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with two equivalent PrS6 octahedra, corners with eight equivalent LuS6 pentagonal pyramids, edges with two equivalent PrS6 octahedra, and edges with two equivalent LuS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pr–S bond distances ranging from 2.81–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form corner-sharing SPr2Lu2 tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Lu3+ and two equivalent Pr3+ atoms.

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Materials Data on Lu2Be2SiO7 by Materials Project

Be2Lu2SiO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.62 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Be2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu2Be2 tetrahedra. In the second O2- site, O2- is bonded to one Be2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu3Be tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Lu3+, and one Si4+ atom.

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Materials Data on K2LuCuCl6 by Materials Project

K2LuCuCl6 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 CuCl6 octahedra. All K–Cl bond lengths are 3.62 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.58 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 KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.55 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Lu3+, and one Cu1+ atom.

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Materials Data on Lu2Mo4O15 by Materials Project

Lu2Mo4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded to seven O2- atoms to form LuO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.33 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent LuO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent LuO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Lu3+ and one Mo6+ atom.

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Materials Data on Ba3LuIrRuO9 by Materials Project

Ba3LuRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc 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 BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent LuO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.05 Å. In the second 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, a faceface with one RuO6 octahedra, faces with three equivalent LuO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.92–3.09 Å. In the third 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 two equivalent LuO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.16 Å) and three longer (2.19 Å) Lu–O bond lengths. Ru5+ 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 IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.04 Å) Ru–O bond lengths. Ir4+ 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 RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°.

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Materials Data on LaLuC3 by Materials Project

LuLaC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are three shorter (2.56 Å) and three longer (2.60 Å) Lu–C bond lengths. La3+ is bonded in a 9-coordinate geometry to nine C2- atoms. There are a spread of La–C bond distances ranging from 2.62–2.85 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to two equivalent Lu3+, two equivalent La3+, and one C2- atom to form distorted CLa2Lu2C trigonal bipyramids that share corners with twelve equivalent CLa4Lu2C pentagonal bipyramids, edges with three equivalent CLa4Lu2C pentagonal bipyramids, and edges with four equivalent CLa2Lu2C trigonal bipyramids. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded to two equivalent Lu3+, four equivalent La3+, and one C2- atom to form distorted CLa4Lu2C pentagonal bipyramids that share corners with eight equivalent CLa4Lu2C pentagonal bipyramids, corners with twelve equivalent CLa2Lu2C trigonal bipyramids, edges with two equivalent CLa4Lu2C pentagonal bipyramids, edges with three equivalent CLa2Lu2C trigonal bipyramids, and faces with four equivalent CLa4Lu2C pentagonal bipyramids.

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Materials Data on LuGaCuO4 by Materials Project

LuCuGaO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent LuO6 octahedra. There are three shorter (2.20 Å) and three longer (2.29 Å) Lu–O bond lengths. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Cu–O bond distances ranging from 1.96–2.10 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–O bond distances ranging from 1.89–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Cu2+ atom to form OLu3Cu tetrahedra that share corners with nine OLu3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OLu3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with nine OLu3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OLu3Cu tetrahedra. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OLu3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OLu3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids.

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Materials Data on K2LuAgCl6 by Materials Project

K2LuAgCl6 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 AgCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AgCl6 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. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 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 Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Lu3+, and one Ag1+ atom.

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Materials Data on Lu2CuSb3 by Materials Project

(LuSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two LuSb clusters. In each LuSb cluster, Lu3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Lu–Sb bond length is 2.59 Å. Sb+2.33- is bonded in a single-bond geometry to one Lu3+ atom.

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Materials Data on CsLu(MoO4)2 by Materials Project

CsLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.38 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.76 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Lu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Lu3+, and one Mo6+ atom.

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Materials Data on LuReO3 by Materials Project

LuReO3 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 ReO6 octahedra. All Lu–O bond lengths are 2.80 Å. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Re3+ atoms.

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Materials Data on RbLu(MoO4)2 by Materials Project

RbLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.35 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.71 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, 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 Rb1+, one Lu3+, and one Mo6+ atom.

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Materials Data on LuF3 by Materials Project

LuF3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to fourteen F1- atoms. There are eight shorter (2.37 Å) and six longer (2.74 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Lu3+ and four equivalent F1- atoms to form a mixture of edge, face, and corner-sharing FLu4F4 tetrahedra. All F–F bond lengths are 2.37 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Lu3+ and eight equivalent F1- atoms.

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Materials Data on CsLu(MoO4)2 by Materials Project

CsLu(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.26 Å) and six longer (3.49 Å) Cs–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Lu–O bond lengths are 2.20 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.76 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.

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Materials Data on LuB2Os by Materials Project

LuOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent B3- atoms. There are a spread of Lu–B bond distances ranging from 2.56–2.90 Å. Os3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Os–B bond distances ranging from 2.23–2.26 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three equivalent Os3+, and two equivalent B3- atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) B–B bond length.

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Materials Data on Na2Lu2B2TeO10 by Materials Project

Na2Lu2B2TeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.93 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.16–2.45 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, two equivalent Lu3+, and one Te6+ atom.

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