BiB3O6 crystallizes in the orthorhombic Pca2_1 space group. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(2), one O(5), and two equivalent O(1) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. Bi(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and three equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one B(1) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) 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 single-bond geometry to one B(3) and three equivalent Bi(1) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent B(3) and one Bi(1) atom.
BiB3O6 crystallizes in the orthorhombic Pca2_1 space group. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing BO4 tetrahedra. The B(1)-O(1) bond length is 1.53 Å. The B(1)-O(2) bond length is 1.44 Å. The B(1)-O(3) bond length is 1.48 Å. The B(1)-O(5) bond length is 1.45 Å. In the second B site, B(2) is bonded to one O(2), one O(5), and two equivalent O(1) atoms to form corner-sharing BO4 tetrahedra. The B(2)-O(2) bond length is 1.43 Å. The B(2)-O(5) bond length is 1.43 Å. There is one shorter (1.53 Å) and one longer (1.56 Å) B(2)-O(1) bond length. In the third B site, B(3) is bonded to one O(3), one O(4), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. The B(3)-O(3) bond length is 1.47 Å. The B(3)-O(4) bond length is 1.45 Å. There is one shorter (1.47 Å) and one longer (1.49 Å) B(3)-O(6) bond length. Bi(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and three equivalent O(4) atoms. The Bi(1)-O(2) bond length is 2.63 Å. The Bi(1)-O(3) bond length is 2.32 Å. The Bi(1)-O(5) bond length is 2.72 Å. The Bi(1)-O(6) bond length is 2.33 Å. There are a spread of Bi(1)-O(4) bond distances ranging from 2.30-2.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one B(1) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) 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 single-bond geometry to one B(3) and three equivalent Bi(1) atoms. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one B(1), one B(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent B(3) and one Bi(1) atom.