CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(7) atoms to form corner-sharing CuO5 square pyramids. Bi(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one O(1) and two equivalent O(2) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Bi(1) and one Se(2) atom. In the third O site, O(6) is bonded to four equivalent Bi(1) atoms to form edge-sharing OBi4 tetrahedra. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Bi(1) and one Se(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Bi(1) and one Se(2) atom.
CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. Cu(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(7) atoms to form corner-sharing CuO5 square pyramids. The Cu(1)-O(1) bond length is 1.91 Å. Both Cu(1)-O(4) bond lengths are 1.89 Å. There is one shorter (1.77 Å) and one longer (2.28 Å) Cu(1)-O(7) bond length. Bi(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms. The Bi(1)-O(5) bond length is 2.73 Å. There is one shorter (2.46 Å) and one longer (2.47 Å) Bi(1)-O(2) bond length. Both Bi(1)-O(3) bond lengths are 2.45 Å. There is one shorter (2.26 Å) and one longer (2.52 Å) Bi(1)-O(6) bond length. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one O(1) and two equivalent O(2) atoms. The Se(1)-O(1) bond length is 1.77 Å. Both Se(1)-O(2) bond lengths are 1.76 Å. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(3), one O(4), and one O(5) atom. The Se(2)-O(3) bond length is 1.79 Å. The Se(2)-O(4) bond length is 1.76 Å. The Se(2)-O(5) bond length is 1.68 Å. There are seven inequivalent O sites. In the first O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(2) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Bi(1) and one Se(2) atom. In the third O site, O(6) is bonded to four equivalent Bi(1) atoms to form edge-sharing OBi4 tetrahedra. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one Se(1) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Bi(1) and one Se(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Bi(1) and one Se(2) atom.