(CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two hydrogen peroxide molecules inside a CaB3O7 framework. In the CaB3O7 framework, Ca(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent Ca(1)O7 hexagonal pyramids, corners with two equivalent B(2)O4 tetrahedra, corners with three equivalent B(3)O4 tetrahedra, and  an edgeedge with one B(2)O4 tetrahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form BO4 tetrahedra that share corners with two equivalent Ca(1)O7 hexagonal pyramids,  a cornercorner with one B(3)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 hexagonal pyramid. In the third B site, B(3) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form BO4 tetrahedra that share corners with three equivalent Ca(1)O7 hexagonal pyramids and  a cornercorner with one B(2)O4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one B(2) and one B(3) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one B(3) atom. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one B(3) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the fifth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one B(2) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(2) atom. In the seventh O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(3) atom.
(CaB3O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two hydrogen peroxide molecules inside a CaB3O7 framework. In the CaB3O7 framework, Ca(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent Ca(1)O7 hexagonal pyramids, corners with two equivalent B(2)O4 tetrahedra, corners with three equivalent B(3)O4 tetrahedra, and  an edgeedge with one B(2)O4 tetrahedra. The Ca(1)-O(1) bond length is 2.51 Å. The Ca(1)-O(2) bond length is 2.35 Å. The Ca(1)-O(4) bond length is 2.55 Å. The Ca(1)-O(6) bond length is 2.40 Å. The Ca(1)-O(7) bond length is 2.42 Å. There is one shorter (2.33 Å) and one longer (2.61 Å) Ca(1)-O(3) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(4) atom. The B(1)-O(1) bond length is 1.37 Å. The B(1)-O(2) bond length is 1.36 Å. The B(1)-O(4) bond length is 1.39 Å. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form BO4 tetrahedra that share corners with two equivalent Ca(1)O7 hexagonal pyramids,  a cornercorner with one B(3)O4 tetrahedra, and  an edgeedge with one Ca(1)O7 hexagonal pyramid. The B(2)-O(1) bond length is 1.50 Å. The B(2)-O(2) bond length is 1.51 Å. The B(2)-O(3) bond length is 1.45 Å. The B(2)-O(5) bond length is 1.47 Å. In the third B site, B(3) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form BO4 tetrahedra that share corners with three equivalent Ca(1)O7 hexagonal pyramids and  a cornercorner with one B(2)O4 tetrahedra. The B(3)-O(4) bond length is 1.49 Å. The B(3)-O(5) bond length is 1.47 Å. The B(3)-O(6) bond length is 1.45 Å. The B(3)-O(7) bond length is 1.43 Å. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one B(2) and one B(3) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one B(3) atom. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one B(3) atom. In the fourth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(2) atom. In the fifth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one B(1), and one B(2) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one B(2) atom. In the seventh O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one B(1), and one B(3) atom.