BiB3O6 crystallizes in the triclinic P1 space group. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. Bi(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(3), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one B(2) and two equivalent Bi(1) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one B(3) and two equivalent Bi(1) atoms.
BiB3O6 crystallizes in the triclinic P1 space group. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The B(1)-O(1) bond length is 1.44 Å. The B(1)-O(2) bond length is 1.44 Å. The B(1)-O(3) bond length is 1.50 Å. The B(1)-O(4) bond length is 1.50 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The B(2)-O(1) bond length is 1.34 Å. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(5) bond length is 1.37 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(3)-O(2) bond length is 1.34 Å. The B(3)-O(3) bond length is 1.40 Å. The B(3)-O(6) bond length is 1.37 Å. Bi(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. The Bi(1)-O(3) bond length is 2.40 Å. The Bi(1)-O(4) bond length is 2.40 Å. There is one shorter (2.13 Å) and one longer (2.60 Å) Bi(1)-O(5) bond length. There is one shorter (2.13 Å) and one longer (2.60 Å) Bi(1)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one B(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(3), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one B(2) and two equivalent Bi(1) atoms. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one B(3) and two equivalent Bi(1) atoms.