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DOE OSTI2020

Materials Data on Na5Lu(MoO4)4 by Materials Project

Na5Lu(MoO4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the second Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and corners with four equivalent MoO4 tetrahedra. All Na–O bond lengths are 2.44 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. All Lu–O bond lengths are 2.34 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids and a cornercorner with one NaO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted corner-sharing ONa3Mo tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom.

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Materials Data on LuAs by Materials Project

LuAs 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 As3- atoms to form a mixture of edge and corner-sharing LuAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–As bond lengths are 2.85 Å. As3- is bonded to six equivalent Lu3+ atoms to form a mixture of edge and corner-sharing AsLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ba2LuCu3O7 by Materials Project

Ba2LuCu3O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.38 Å) Lu–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.95 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Lu3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Lu3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

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Materials Data on Lu6UO12 by Materials Project

Lu6U1O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All U–O bond lengths are 2.09 Å. Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and three equivalent Lu3+ atoms. In the second O2- site, O2- is bonded to four equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra.

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Materials Data on Lu4CoB13 by Materials Project

Lu4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Lu–B bond distances ranging from 2.52–2.86 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.13 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Lu3+, one Co3+, and four B+1.15- atoms. There are a spread of B–B bond distances ranging from 1.76–2.08 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Lu3+ and three B+1.15- atoms. The B–B bond length is 1.83 Å. In the third B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Lu3+ and eight equivalent B+1.15- atoms.

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Materials Data on Sr2LuRuO6 by Materials Project

Sr2LuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.91 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Lu–O bond lengths are 2.18 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Ru–O bond lengths are 1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Lu3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ru5+ atom.

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Materials Data on Ba2Lu(CuO2)3 by Materials Project

LuBa2Cu3O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.99 Å) Ba–O bond lengths. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Lu–O bond lengths are 2.38 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.66 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Lu3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu+1.67+ atoms.

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Materials Data on PrLuO3 by Materials Project

PrLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Lu–O bond distances ranging from 2.19–2.23 Å. Pr3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–3.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent Pr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing OPr2Lu2 trigonal pyramids.

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Materials Data on LaLuO3 by Materials Project

LaLuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Lu–O bond distances ranging from 2.20–2.23 Å. La3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Lu2 tetrahedra.

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Materials Data on Ba2LuIrO6 by Materials Project

Ba2LuIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ba2+ is bonded to twelve 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 IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–2.99 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Lu–O bond lengths are 2.18 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ir–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Ir5+ atom.

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Materials Data on LuCoC by Materials Project

LuCoC crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Lu3+ is bonded to four equivalent C4- atoms to form a mixture of distorted corner and edge-sharing LuC4 tetrahedra. All Lu–C bond lengths are 2.44 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.80 Å. C4- is bonded to four equivalent Lu3+ and two equivalent Co1+ atoms to form a mixture of corner and edge-sharing CLu4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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Materials Data on Sr2LuIrO6 by Materials Project

Sr2LuIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.87 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Lu–O bond lengths are 2.17 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ir–O bond lengths are 1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Lu3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Ir5+ atom.

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Materials Data on Sr2LuBiO6 by Materials Project

BiLuSr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Lu–O bond lengths are 2.20 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Bi–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Lu3+, and one Bi5+ atom to form distorted corner-sharing OSr2LuBi tetrahedra.

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Materials Data on Lu2S3 by Materials Project

Lu2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are three shorter (2.66 Å) and three longer (2.73 Å) Lu–S bond lengths. S2- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing SLu4 trigonal pyramids.

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Materials Data on LuB2Os3 by Materials Project

LuOs3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent Os1- atoms to form LuOs12 cuboctahedra that share corners with twelve equivalent LuOs12 cuboctahedra, edges with six equivalent LuOs12 cuboctahedra, edges with twelve equivalent BOs6 pentagonal pyramids, faces with two equivalent LuOs12 cuboctahedra, and faces with six equivalent BOs6 pentagonal pyramids. All Lu–Os bond lengths are 3.15 Å. Os1- is bonded in a distorted square co-planar geometry to four equivalent Lu3+ and four equivalent B atoms. All Os–B bond lengths are 2.20 Å. B is bonded to six equivalent Os1- atoms to form distorted BOs6 pentagonal pyramids that share corners with six equivalent BOs6 pentagonal pyramids, edges with six equivalent LuOs12 cuboctahedra, edges with three equivalent BOs6 pentagonal pyramids, faces with three equivalent LuOs12 cuboctahedra, and faces with two equivalent BOs6 pentagonal pyramids.

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Materials Data on NaLuCl4 by Materials Project

NaLuCl4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with six equivalent LuCl6 octahedra, and an edgeedge with one LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Na–Cl bond distances ranging from 2.85–2.97 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with two equivalent LuCl6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Lu–Cl bond distances ranging from 2.51–2.69 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Lu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Lu3+ atoms.

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Materials Data on LuB2Ru by Materials Project

LuRuB2 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 2.57–2.93 Å. Ru3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Ru–B bond distances ranging from 2.23–2.26 Å. B3- is bonded in a 9-coordinate geometry to four equivalent Lu3+, three equivalent Ru3+, and two equivalent B3- atoms. There is one shorter (1.75 Å) and one longer (1.86 Å) B–B bond length.

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Materials Data on LuPO4 by Materials Project

LuPO4 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 (2.27 Å) and four longer (2.34 Å) Lu–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one P5+ atom.

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