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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd(CuO2)2 by Materials Project

Gd(CuO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.43 Å) Gd–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 Gd3+ and two equivalent Cu+2.50+ atoms to form a mixture of distorted corner and edge-sharing OGd2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CuO4 by Materials Project

Gd2CuO4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.66 Å) Gd–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd4Cu2 octahedra, corners with four equivalent OGd4 tetrahedra, edges with two equivalent OGd4Cu2 octahedra, and edges with four equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–69°. In the second O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Cu2+ atoms to form distorted OGd4Cu2 octahedra that share corners with two equivalent OGd4Cu2 octahedra, corners with twelve equivalent OGd4 tetrahedra, edges with two equivalent OGd4Cu2 octahedra, edges with two equivalent OGd4 tetrahedra, and faces with four equivalent OGd4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCuO3 by Materials Project

GdCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Gd–O bond lengths are 2.69 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 GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.90 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗