CeB3O6 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(6), and three equivalent O(1) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ce(1) and one B(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ce(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one B(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ce(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ce(1), one B(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent Ce(1), one B(1), and one B(3) atom.
CeB3O6 crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(6), and three equivalent O(1) atoms. The Ce(1)-O(2) bond length is 2.49 Å. The Ce(1)-O(4) bond length is 2.52 Å. The Ce(1)-O(5) bond length is 2.54 Å. There is one shorter (2.68 Å) and one longer (2.71 Å) Ce(1)-O(6) bond length. There are a spread of Ce(1)-O(1) bond distances ranging from 2.43-2.61 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(1)-O(2) bond length is 1.44 Å. The B(1)-O(3) bond length is 1.53 Å. The B(1)-O(5) bond length is 1.44 Å. The B(1)-O(6) bond length is 1.46 Å. In the second B site, B(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing BO4 tetrahedra. The B(2)-O(2) bond length is 1.45 Å. The B(2)-O(3) bond length is 1.51 Å. The B(2)-O(4) bond length is 1.45 Å. The B(2)-O(5) bond length is 1.46 Å. In the third B site, B(3) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(3)-O(1) bond length is 1.45 Å. The B(3)-O(3) bond length is 1.54 Å. The B(3)-O(4) bond length is 1.46 Å. The B(3)-O(6) bond length is 1.47 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ce(1) and one B(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ce(1), one B(1), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one B(1), one B(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ce(1), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ce(1), one B(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent Ce(1), one B(1), and one B(3) atom.