Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Br(1) atoms. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. As(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pb(1), two equivalent Pb(2), and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one As(1) atom. Br(1) is bonded to six equivalent Pb(1) atoms to form face-sharing BrPb6 octahedra.
Pb5As3O12Br crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(2), four equivalent O(3), and two equivalent Br(1) atoms. The Pb(1)-O(2) bond length is 2.42 Å. There are two shorter (2.65 Å) and two longer (2.66 Å) Pb(1)-O(3) bond lengths. Both Pb(1)-Br(1) bond lengths are 3.28 Å. In the second Pb site, Pb(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Pb(2)-O(1) bond lengths are 2.60 Å. All Pb(2)-O(2) bond lengths are 2.73 Å. As(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The As(1)-O(1) bond length is 1.72 Å. The As(1)-O(2) bond length is 1.75 Å. Both As(1)-O(3) bond lengths are 1.73 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Pb(2) and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Pb(1), two equivalent Pb(2), and one As(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Pb(1) and one As(1) atom. Br(1) is bonded to six equivalent Pb(1) atoms to form face-sharing BrPb6 octahedra.