Al3Bi(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Bi(1)O6 pentagonal pyramids and edges with two equivalent Al(1)O6 octahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. Bi(1) is bonded to six equivalent O(2) atoms to form distorted BiO6 pentagonal pyramids that share corners with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Al(1), one B(1), and one Bi(1) atom.
Al3Bi(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with two equivalent Bi(1)O6 pentagonal pyramids and edges with two equivalent Al(1)O6 octahedra. Both Al(1)-O(1) bond lengths are 1.96 Å. Both Al(1)-O(2) bond lengths are 1.87 Å. Both Al(1)-O(3) bond lengths are 1.95 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. The B(1)-O(1) bond length is 1.39 Å. Both B(1)-O(2) bond lengths are 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. All B(2)-O(3) bond lengths are 1.40 Å. Bi(1) is bonded to six equivalent O(2) atoms to form distorted BiO6 pentagonal pyramids that share corners with six equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Bi(1)-O(2) bond lengths are 2.40 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(2) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Al(1) and one B(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to one Al(1), one B(1), and one Bi(1) atom.