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DOE OSTI2020

Materials Data on Lu2MnS4 by Materials Project

MnLu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.68 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mn–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Lu3+ and one Mn2+ atom.

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Materials Data on Lu2FeS4 by Materials Project

FeLu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.68 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.37 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Lu3+ and one Fe2+ atom.

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Materials Data on LuAl3(PbO4)2 by Materials Project

LuAl3(PbO4)2 is Esseneite-like structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Lu3+ is bonded to eight O2- atoms to form LuO8 hexagonal bipyramids that share edges with six equivalent AlO4 tetrahedra. There are two shorter (2.22 Å) and six longer (2.53 Å) Lu–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent LuO8 hexagonal bipyramids. All Al–O bond lengths are 1.75 Å. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (3.10 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLuPb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+, two equivalent Al3+, and one Pb2+ atom.

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Materials Data on Lu2Sn2O7 by Materials Project

Lu2Sn2O7 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 (2.25 Å) and six longer (2.46 Å) Lu–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with sixteen OLu4 tetrahedra and edges with six equivalent OLu2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Sn2 tetrahedra.

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Materials Data on Lu2C3 by Materials Project

Lu2C3 is Plutonium carbide structured and crystallizes in the cubic I-43d space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to nine equivalent C2- atoms. There are a spread of Lu–C bond distances ranging from 2.44–2.75 Å. C2- is bonded to six equivalent Lu3+ and one C2- atom to form a mixture of distorted edge, corner, and face-sharing CLu6C trigonal bipyramids. The C–C bond length is 1.35 Å.

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Materials Data on LuB2C by Materials Project

LuB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.54 Å) and two longer (2.55 Å) Lu–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.62 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Lu3+ and three B atoms.

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Materials Data on LuCo3B2 by Materials Project

LuCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Lu–B bond lengths are 2.85 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.08 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and six equivalent Co1+ atoms.

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Materials Data on Lu2Co3Si5 by Materials Project

Lu2Co3Si5 crystallizes in the monoclinic C2/c 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 2.84–3.13 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 a spread of Co–Si bond distances ranging from 2.32–2.61 Å. 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 2.25–2.35 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. There are two shorter (2.49 Å) and two longer (2.72 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Lu3+ and four equivalent Co2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Lu3+, three Co2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three Co2+, and two Si+2.40- atoms.

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Materials Data on Lu2Cu(B2O5)2 by Materials Project

Lu2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/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 2.16–2.63 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.34 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of B–O bond distances ranging from 1.42–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Lu3+, one Cu2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Lu3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+, one Cu2+, and two B3+ atoms.

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Materials Data on Lu2PdO4 by Materials Project

Lu2PdO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pd2 tetrahedra.

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Materials Data on Lu2Si2O7 by Materials Project

Lu2Si2O7 crystallizes in the tetragonal P4_12_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 2.16–2.50 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 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Si4+ atom.

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Materials Data on LuCu(BO2)5 by Materials Project

LuCu(BO2)5 crystallizes in the orthorhombic Ibam 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 (2.47 Å) Lu–O bond lengths. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Cu2+, and one B3+ atom.

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Materials Data on KLu(WO4)2 by Materials Project

KLu(WO4)2 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 2.83–3.02 Å. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–63°. There are a spread of Lu–O bond distances ranging from 2.21–2.25 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LuO6 pentagonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Lu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Lu3+, and one W6+ atom.

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Materials Data on LuVO4 by Materials Project

LuVO4 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 (2.25 Å) and four longer (2.42 Å) Lu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one V5+ atom.

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Materials Data on Lu2Mn2O7 by Materials Project

Lu2Mn2O7 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 (2.14 Å) and six longer (2.40 Å) Lu–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Mn–O bond lengths are 1.94 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 Mn4+ atoms.

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Materials Data on LuVO4 by Materials Project

LuVO4 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 (2.30 Å) and four longer (2.35 Å) Lu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one V5+ atom.

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Materials Data on LuNiO3 by Materials Project

LuNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/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 2.19–2.57 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ni–O bond distances ranging from 1.92–2.07 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Ni–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two Ni3+ atoms to form distorted corner-sharing OLu2Ni2 trigonal pyramids.

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Materials Data on LuCrO4 by Materials Project

LuCrO4 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 (2.40 Å) Lu–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one Cr5+ atom.

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