Ba4Gd(CuO3)3 crystallizes in the cubic Pm-3n space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. Gd(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Gd(1), and one Cu(1) atom to form distorted OBa4GdCu octahedra that share corners with four equivalent O(2)Ba4Cu2 octahedra, corners with fourteen equivalent O(1)Ba4GdCu octahedra, edges with two equivalent O(2)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(1)Ba4GdCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with eight equivalent O(1)Ba4GdCu octahedra, corners with ten equivalent O(2)Ba4Cu2 octahedra, edges with four equivalent O(1)Ba4GdCu octahedra, and faces with four equivalent O(1)Ba4GdCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Ba4Gd(CuO3)3 crystallizes in the cubic Pm-3n space group. Ba(1) is bonded in a distorted q6 geometry to three equivalent O(2) and six equivalent O(1) atoms. All Ba(1)-O(2) bond lengths are 2.90 Å. All Ba(1)-O(1) bond lengths are 2.91 Å. Gd(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Gd(1)-O(1) bond lengths are 2.25 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.85 Å. Both Cu(1)-O(2) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Gd(1), and one Cu(1) atom to form distorted OBa4GdCu octahedra that share corners with four equivalent O(2)Ba4Cu2 octahedra, corners with fourteen equivalent O(1)Ba4GdCu octahedra, edges with two equivalent O(2)Ba4Cu2 octahedra, faces with two equivalent O(2)Ba4Cu2 octahedra, and faces with four equivalent O(1)Ba4GdCu octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form OBa4Cu2 octahedra that share corners with eight equivalent O(1)Ba4GdCu octahedra, corners with ten equivalent O(2)Ba4Cu2 octahedra, edges with four equivalent O(1)Ba4GdCu octahedra, and faces with four equivalent O(1)Ba4GdCu octahedra. The corner-sharing octahedral tilt angles range from 0-60°.