CaB3O5(OH) crystallizes in the orthorhombic Pna2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. 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 in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. In the third B site, B(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one B(2), and one B(3) atom. In the second O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one B(3) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one B(3) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom.
CaB3O5(OH) crystallizes in the orthorhombic Pna2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Ca(1)-O(1) bond length is 2.37 Å. The Ca(1)-O(2) bond length is 2.35 Å. The Ca(1)-O(3) bond length is 2.55 Å. The Ca(1)-O(4) bond length is 2.52 Å. The Ca(1)-O(6) bond length is 2.40 Å. There is one shorter (2.40 Å) and one longer (2.73 Å) Ca(1)-O(5) bond length. 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 1.47 Å. The B(1)-O(2) bond length is 1.46 Å. The B(1)-O(3) bond length is 1.52 Å. The B(1)-O(5) bond length is 1.51 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.38 Å. In the third B site, B(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(3)-O(1) bond length is 1.48 Å. The B(3)-O(2) bond length is 1.47 Å. The B(3)-O(4) bond length is 1.48 Å. The B(3)-O(6) bond length is 1.49 Å. H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one B(2), and one B(3) atom. In the second O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one B(1), and one H(1) atom. In the third O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(2), and one B(3) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one B(3) atom. In the fifth O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one B(1), and one B(3) atom. In the sixth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom.