Y3O4Br crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), three equivalent O(2), and two equivalent Br(1) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Y(2) and two equivalent Y(1) atoms. Br(1) is bonded in a distorted square co-planar geometry to four equivalent Y(1) atoms.
Y3O4Br crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), three equivalent O(2), and two equivalent Br(1) atoms. The Y(1)-O(1) bond length is 2.24 Å. The Y(1)-O(3) bond length is 2.21 Å. There are two shorter (2.26 Å) and one longer (2.29 Å) Y(1)-O(2) bond length. Both Y(1)-Br(1) bond lengths are 3.21 Å. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Y(2)-O(3) bond length is 2.17 Å. Both Y(2)-O(1) bond lengths are 2.20 Å. Both Y(2)-O(2) bond lengths are 2.28 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Y(2) and two equivalent Y(1) atoms. Br(1) is bonded in a distorted square co-planar geometry to four equivalent Y(1) atoms.