Ba4InBiO6 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Bi(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(2) and two equivalent In(1) atoms to form a mixture of face, corner, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(1) atoms to form a mixture of face, corner, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Bi(1) atom.
Ba4InBiO6 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ba sites. In the first Ba site, 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 2.92 Å. All Ba(1)-O(3) bond lengths are 3.26 Å. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. The Ba(2)-O(3) bond length is 2.49 Å. All Ba(2)-O(1) bond lengths are 2.85 Å. In(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All In(1)-O(1) bond lengths are 2.27 Å. Bi(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra are not tilted. Both Bi(1)-O(3) bond lengths are 2.43 Å. All Bi(1)-O(2) bond lengths are 2.27 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(2) and two equivalent In(1) atoms to form a mixture of face, corner, and edge-sharing OBa4In2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Bi(1) atoms to form a mixture of face, corner, and edge-sharing OBa4Bi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), four equivalent Ba(1), and one Bi(1) atom.