BaGdCuBO5 crystallizes in the tetragonal P4bm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. In the second Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two Ba(1,1); two Gd(1,1); and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four Ba(1,1); one Cu(1); and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ba(1,1); two Gd(1,1); and two Cu(1,1) atoms.
BaGdCuBO5 crystallizes in the tetragonal P4bm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 3.24 Å. All Ba(1)-O(2) bond lengths are 2.79 Å. All Ba(1)-O(3) bond lengths are 2.98 Å. In the second Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 3.24 Å. All Ba(1)-O(2) bond lengths are 2.79 Å. All Ba(1)-O(3) bond lengths are 2.98 Å. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. All Gd(1)-O(1) bond lengths are 2.46 Å. All Gd(1)-O(3) bond lengths are 2.46 Å. In the second Gd site, Gd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. All Gd(1)-O(1) bond lengths are 2.46 Å. All Gd(1)-O(3) bond lengths are 2.46 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(2) bond length is 2.52 Å. There are two shorter (1.93 Å) and two longer (1.98 Å) Cu(1)-O(3) bond lengths. In the second Cu site, Cu(1) is bonded to one O(2) and four equivalent O(3) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(2) bond length is 2.52 Å. There are two shorter (1.93 Å) and two longer (1.98 Å) Cu(1)-O(3) bond lengths. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The B(1)-O(2) bond length is 1.40 Å. Both B(1)-O(1) bond lengths are 1.39 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two Ba(1,1); two Gd(1,1); and one B(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to four Ba(1,1); one Cu(1); and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ba(1,1); two Gd(1,1); and two Cu(1,1) atoms.