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Materials Data on Dy2CuO4 by Materials Project

Dy2CuO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.43 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Dy2Cu2O5 by Materials Project

Dy2Cu2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.55 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 1.84–2.02 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 three equivalent Dy3+ and one Cu2+ atom to form distorted ODy3Cu tetrahedra that share corners with ten ODy3Cu tetrahedra, corners with two equivalent ODy2Cu3 trigonal bipyramids, edges with three ODy3Cu tetrahedra, and an edgeedge with one ODy2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Cu2+ atom to form ODy3Cu tetrahedra that share corners with ten ODy3Cu tetrahedra, a cornercorner with one ODy2Cu3 trigonal bipyramid, edges with three ODy3Cu tetrahedra, and edges with two equivalent ODy2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Dy3+ and three Cu2+ atoms to form ODy2Cu3 trigonal bipyramids that share corners with six ODy3Cu tetrahedra, corners with two equivalent ODy2Cu3 trigonal bipyramids, and edges with six ODy3Cu tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Dy(CuO2)2 by Materials Project

Dy(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Dy–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. O2- is bonded to two equivalent Dy3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing ODy2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on DyCuO3 by Materials Project

DyCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy3+ is bonded to twelve equivalent O2- atoms to form DyO12 cuboctahedra that share corners with twelve equivalent DyO12 cuboctahedra, faces with six equivalent DyO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Dy–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 DyO12 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 Dy3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗