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°.