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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(CuO2)2 by Materials Project

(CuO2)(Y)(CuO2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.41 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OY2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cu2O5 by Materials Project

Y2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cu2O5 by Materials Project

Y2Cu2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.57 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (2.06 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and three Cu2+ atoms to form OY2Cu3 trigonal bipyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu3 trigonal bipyramids, and edges with six OY3Cu tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, a cornercorner with one OY2Cu3 trigonal bipyramid, edges with three OY3Cu tetrahedra, and edges with two equivalent OY2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with two equivalent OY2Cu3 trigonal bipyramids, edges with three OY3Cu tetrahedra, and an edgeedge with one OY2Cu3 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCuO2 by Materials Project

CuYO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.30 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. O2- is bonded to three equivalent Y3+ and one Cu1+ atom to form a mixture of corner and edge-sharing OY3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CuO4 by Materials Project

Y2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.64 Å) Y–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ and two equivalent Cu2+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, edges with two equivalent OY4 tetrahedra, and faces with four equivalent OY4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with twelve equivalent OY4Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Cu2O7 by Materials Project

Y4Cu2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.75 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.84 Å) and two longer (2.36 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY4Cu2 octahedra, corners with four OY4 tetrahedra, an edgeedge with one OY4Cu2 octahedra, and edges with four OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Y3+ and two equivalent Cu1+ atoms. In the third O2- site, O2- is bonded to four Y3+ and two Cu1+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with two OY4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY4Cu2 octahedra, corners with four OY4 tetrahedra, an edgeedge with one OY4Cu2 octahedra, and edges with four OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CuO4 by Materials Project

Y2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.44 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCuO3 by Materials Project

YCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share corners with twelve equivalent YO12 cuboctahedra, faces with six equivalent YO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Y–O bond lengths are 2.67 Å. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuO2)2 by Materials Project

(CuO2)(Y)(CuO2) is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Y–O bond lengths are 2.15 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OYCu3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuO2)3 by Materials Project

(CuO2)(Y)(CuO2)CuO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two copper(ii) hydroxide molecules and one (CuO2)(Y)(CuO2) sheet oriented in the (0, 0, 1) direction. In the (CuO2)(Y)(CuO2) sheet, Y3+ is bonded to six O2- atoms to form edge-sharing YO6 octahedra. All Y–O bond lengths are 2.27 Å. Cu3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗