AuBiBr6 crystallizes in the triclinic P-1 space group. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a rectangular see-saw-like geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. In the second Au site, Au(2) is bonded in a square co-planar geometry to two equivalent Br(5) and two equivalent Br(6) atoms. In the third Au site, Au(3) is bonded in a square co-planar geometry to two equivalent Br(7) and two equivalent Br(8) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to one Br(1), one Br(10), one Br(2), one Br(5), one Br(6), one Br(9), and two equivalent Br(11) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one Br(10), one Br(3), one Br(4), one Br(7), one Br(8), one Br(9), and two equivalent Br(12) atoms. There are twelve inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one Au(1) and one Bi(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Au(1) and one Bi(1) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one Au(1) and one Bi(2) atom. In the fourth Br site, Br(4) is bonded in an L-shaped geometry to one Au(1) and one Bi(2) atom. In the fifth Br site, Br(5) is bonded in an L-shaped geometry to one Au(2) and one Bi(1) atom. In the sixth Br site, Br(6) is bonded in an L-shaped geometry to one Au(2) and one Bi(1) atom. In the seventh Br site, Br(7) is bonded in a water-like geometry to one Au(3) and one Bi(2) atom. In the eighth Br site, Br(8) is bonded in a water-like geometry to one Au(3) and one Bi(2) atom. In the ninth Br site, Br(9) is bonded in a water-like geometry to one Bi(1) and one Bi(2) atom. In the tenth Br site, Br(10) is bonded in a water-like geometry to one Bi(1) and one Bi(2) atom. In the eleventh Br site, Br(11) is bonded in a water-like geometry to two equivalent Bi(1) atoms. In the twelfth Br site, Br(12) is bonded in a water-like geometry to two equivalent Bi(2) atoms.
AuBiBr6 crystallizes in the triclinic P-1 space group. There are three inequivalent Au sites. In the first Au site, Au(1) is bonded in a rectangular see-saw-like geometry to one Br(1), one Br(2), one Br(3), and one Br(4) atom. The Au(1)-Br(1) bond length is 2.46 Å. The Au(1)-Br(2) bond length is 2.46 Å. The Au(1)-Br(3) bond length is 2.48 Å. The Au(1)-Br(4) bond length is 2.48 Å. In the second Au site, Au(2) is bonded in a square co-planar geometry to two equivalent Br(5) and two equivalent Br(6) atoms. Both Au(2)-Br(5) bond lengths are 2.47 Å. Both Au(2)-Br(6) bond lengths are 2.47 Å. In the third Au site, Au(3) is bonded in a square co-planar geometry to two equivalent Br(7) and two equivalent Br(8) atoms. Both Au(3)-Br(7) bond lengths are 2.47 Å. Both Au(3)-Br(8) bond lengths are 2.48 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to one Br(1), one Br(10), one Br(2), one Br(5), one Br(6), one Br(9), and two equivalent Br(11) atoms. The Bi(1)-Br(1) bond length is 3.25 Å. The Bi(1)-Br(10) bond length is 2.84 Å. The Bi(1)-Br(2) bond length is 3.40 Å. The Bi(1)-Br(5) bond length is 3.17 Å. The Bi(1)-Br(6) bond length is 3.16 Å. The Bi(1)-Br(9) bond length is 2.89 Å. There is one shorter (2.79 Å) and one longer (3.13 Å) Bi(1)-Br(11) bond length. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one Br(10), one Br(3), one Br(4), one Br(7), one Br(8), one Br(9), and two equivalent Br(12) atoms. The Bi(2)-Br(10) bond length is 3.10 Å. The Bi(2)-Br(3) bond length is 2.99 Å. The Bi(2)-Br(4) bond length is 3.17 Å. The Bi(2)-Br(7) bond length is 3.04 Å. The Bi(2)-Br(8) bond length is 3.23 Å. The Bi(2)-Br(9) bond length is 2.97 Å. There is one shorter (2.91 Å) and one longer (3.00 Å) Bi(2)-Br(12) bond length. There are twelve inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to one Au(1) and one Bi(1) atom. In the second Br site, Br(2) is bonded in a single-bond geometry to one Au(1) and one Bi(1) atom. In the third Br site, Br(3) is bonded in a water-like geometry to one Au(1) and one Bi(2) atom. In the fourth Br site, Br(4) is bonded in an L-shaped geometry to one Au(1) and one Bi(2) atom. In the fifth Br site, Br(5) is bonded in an L-shaped geometry to one Au(2) and one Bi(1) atom. In the sixth Br site, Br(6) is bonded in an L-shaped geometry to one Au(2) and one Bi(1) atom. In the seventh Br site, Br(7) is bonded in a water-like geometry to one Au(3) and one Bi(2) atom. In the eighth Br site, Br(8) is bonded in a water-like geometry to one Au(3) and one Bi(2) atom. In the ninth Br site, Br(9) is bonded in a water-like geometry to one Bi(1) and one Bi(2) atom. In the tenth Br site, Br(10) is bonded in a water-like geometry to one Bi(1) and one Bi(2) atom. In the eleventh Br site, Br(11) is bonded in a water-like geometry to two equivalent Bi(1) atoms. In the twelfth Br site, Br(12) is bonded in a water-like geometry to two equivalent Bi(2) atoms.