CaBO3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and one B(1) atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one B(1) atom.
CaBO3 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form distorted edge-sharing CaO6 octahedra. The Ca(1)-O(3) bond length is 2.33 Å. Both Ca(1)-O(2) bond lengths are 2.38 Å. There are a spread of Ca(1)-O(1) bond distances ranging from 2.41-2.44 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.37 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1) and one B(1) atom to form a mixture of distorted edge and corner-sharing OCa3B tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one B(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one B(1) atom.