Ba5As3SO12 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), one O(2), one O(3), and four equivalent O(1) atoms. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. S(1) is bonded to six equivalent Ba(2) atoms to form face-sharing SBa6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one As(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom.
Ba5As3SO12 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. All Ba(1)-O(1) bond lengths are 3.09 Å. All Ba(1)-O(2) bond lengths are 2.76 Å. All Ba(1)-O(3) bond lengths are 2.80 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent S(1), one O(2), one O(3), and four equivalent O(1) atoms. Both Ba(2)-S(1) bond lengths are 3.35 Å. The Ba(2)-O(2) bond length is 3.21 Å. The Ba(2)-O(3) bond length is 2.63 Å. There are two shorter (2.74 Å) and two longer (2.94 Å) Ba(2)-O(1) bond lengths. As(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. The As(1)-O(2) bond length is 1.73 Å. The As(1)-O(3) bond length is 1.74 Å. Both As(1)-O(1) bond lengths are 1.73 Å. S(1) is bonded to six equivalent Ba(2) atoms to form face-sharing SBa6 octahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one As(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), and one As(1) atom.