Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. In(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing InO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with six equivalent O(2)Ba5In octahedra, edges with two equivalent O(1)Ba4In2 octahedra, faces with two equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. In the second O site, O(2) is bonded to five equivalent Ba(2) and one In(1) atom to form distorted OBa5In octahedra that share corners with four equivalent O(2)Ba5In octahedra, corners with twelve equivalent O(1)Ba4In2 octahedra, edges with eight equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. Br(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms.
Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent Br(1) atoms. All Ba(1)-O(1) bond lengths are 2.77 Å. There are four shorter (3.32 Å) and one longer (3.71 Å) Ba(1)-Br(1) bond length. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Ba(2)-O(1) bond lengths are 3.06 Å. There is one shorter (2.59 Å) and four longer (3.07 Å) Ba(2)-O(2) bond lengths. In(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing InO5 square pyramids. The In(1)-O(2) bond length is 2.11 Å. All In(1)-O(1) bond lengths are 2.19 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(1) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with six equivalent O(2)Ba5In octahedra, edges with two equivalent O(1)Ba4In2 octahedra, faces with two equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. In the second O site, O(2) is bonded to five equivalent Ba(2) and one In(1) atom to form distorted OBa5In octahedra that share corners with four equivalent O(2)Ba5In octahedra, corners with twelve equivalent O(1)Ba4In2 octahedra, edges with eight equivalent O(2)Ba5In octahedra, and faces with four equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. Br(1) is bonded in a 5-coordinate geometry to five equivalent Ba(1) atoms.