CaBeB2O5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Be(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form BeO4 tetrahedra that share corners with two equivalent Be(1)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Be(1) and two equivalent B(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), two equivalent Be(1), and one B(1) atom.
CaBeB2O5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. The Ca(1)-O(5) bond length is 2.54 Å. There is one shorter (2.49 Å) and one longer (2.62 Å) Ca(1)-O(1) bond length. There is one shorter (2.40 Å) and one longer (2.65 Å) Ca(1)-O(2) bond length. There are a spread of Ca(1)-O(4) bond distances ranging from 2.32-2.99 Å. Be(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form BeO4 tetrahedra that share corners with two equivalent Be(1)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. The Be(1)-O(2) bond length is 1.62 Å. The Be(1)-O(3) bond length is 1.66 Å. There is one shorter (1.62 Å) and one longer (1.64 Å) Be(1)-O(5) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(5), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent Be(1)O4 tetrahedra. The B(1)-O(1) bond length is 1.49 Å. The B(1)-O(5) bond length is 1.46 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) B(1)-O(3) bond length. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. The B(2)-O(1) bond length is 1.42 Å. The B(2)-O(2) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.36 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ca(1), one Be(1), and one B(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Be(1) and two equivalent B(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to four equivalent Ca(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), two equivalent Be(1), and one B(1) atom.