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At least 1,315 records · Page 73
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DOE OSTI2020

Materials Data on Lu2Si2O7 by Materials Project

Lu2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent LuO6 pentagonal pyramids. There are four shorter (2.20 Å) and two longer (2.28 Å) Lu–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LuO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three 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 linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom.

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Materials Data on RbLuO2 by Materials Project

RbLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.91 Å. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Rb1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ORb3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Lu2Pt2O7 by Materials Project

Lu2Pt2O7 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 (2.20 Å) and six longer (2.39 Å) Lu–O bond lengths. Pt4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pt–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Pt4+ atoms to form a mixture of distorted edge and corner-sharing OLu2Pt2 tetrahedra. 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 LuHO2 by Materials Project

LuO(OH) crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Lu–O bond distances ranging from 2.16–2.33 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one H1+ atom to form distorted corner-sharing OLu3H tetrahedra.

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Materials Data on NaLuO2 by Materials Project

NaLuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.29 Å) and two longer (2.83 Å) Na–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, edges with four equivalent LuO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.23 Å) and four longer (2.29 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.

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Materials Data on Lu2TiO5 by Materials Project

Lu2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent LuO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent LuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Lu–O bond distances ranging from 2.14–2.31 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent LuO6 pentagonal pyramids, and edges with six equivalent LuO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.88 Å) and four longer (2.11 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Ti4+ atom to form distorted OLu3Ti trigonal pyramids that share a cornercorner with one OLu2Ti2 tetrahedra, corners with three equivalent OLu3Ti trigonal pyramids, edges with two equivalent OLu2Ti2 tetrahedra, and edges with two equivalent OLu3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti4+ atoms to form distorted OLu2Ti2 tetrahedra that share corners with two equivalent OLu2Ti2 tetrahedra, corners with two equivalent OLu3Ti trigonal pyramids, and edges with four equivalent OLu3Ti trigonal pyramids.

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Materials Data on TbLuO3 by Materials Project

LuTbO3 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 43–46°. There are a spread of Lu–O bond distances ranging from 2.17–2.25 Å. Tb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Tb3+ atoms to form distorted corner-sharing OTb2Lu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Tb3+ atoms.

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Materials Data on YLuO3 by Materials Project

(Y0.5Lu0.5)2O3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to five O2- atoms to form LuO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent LuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.12 Å) and two longer (2.18 Å) Lu–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent LuO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY3Lu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.

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Materials Data on LuTiO3 by Materials Project

LuTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.70 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OLu2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Ti3+ atoms.

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Materials Data on LiLuO2 by Materials Project

LiLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.32 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Lu–O bond lengths are 2.22 Å. O2- is bonded to three equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing OLi3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LuTlO3 by Materials Project

LuTlO3 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 44–45°. There are four shorter (2.20 Å) and two longer (2.28 Å) Lu–O bond lengths. Tl3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OLu2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Tl3+ atom.

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Materials Data on LiLuO2 by Materials Project

LiLuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.19 Å. Lu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.19 Å) and two longer (2.25 Å) Lu–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Lu3+ atoms.

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Materials Data on LuNbO4 by Materials Project

LuNbO4 crystallizes in the monoclinic P2/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 2.25–2.51 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.27 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 two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Nb5+ atom.

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Materials Data on LuTlO2 by Materials Project

LuTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.25 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.92 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Tl1+ atoms.

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Materials Data on NaLuO2 by Materials Project

NaLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent LuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.52 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Lu–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing ONa3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on LuGaO3 by Materials Project

LuGaO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent GaO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.23 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent LuO6 octahedra and corners with six equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.92 Å) and three longer (2.00 Å) Ga–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form a mixture of edge and corner-sharing OLu3Ga tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

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Materials Data on LuAlO3 by Materials Project

LuAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.21 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with six equivalent LuO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.84 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLu3Al tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms.

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Materials Data on Lu2GeO5 by Materials Project

Lu2GeO5 crystallizes in the monoclinic C2/c 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 2.13–2.51 Å. Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ge–O bond distances ranging from 1.90–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Ge4+ atoms to form distorted corner-sharing OLu2Ge2 trigonal pyramids.

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