BaMoCuAlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mo(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mo(1) and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OAl2Mo2 tetrahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Mo(1) atom.
BaMoCuAlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ba(1)-O(2) bond lengths are 2.97 Å. All Ba(1)-O(3) bond lengths are 2.82 Å. Mo(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. The Mo(1)-O(3) bond length is 2.03 Å. All Mo(1)-O(1) bond lengths are 2.05 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.92 Å. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Al(1)-O(1) bond lengths are 2.33 Å. All Al(1)-O(2) bond lengths are 2.25 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mo(1) and two equivalent Al(1) atoms to form a mixture of edge and corner-sharing OAl2Mo2 tetrahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent Ba(1) and one Mo(1) atom.