CaBe2(PO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form BeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Be site, Be(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form BeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Be(1)O4 tetrahedra and corners with three equivalent Be(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O4 tetrahedra and corners with three equivalent Be(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Be(1), and one P(2) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one P(1) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Be(1), and one P(2) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one P(1) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(1), and one P(2) atom. In the sixth O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(2), and one P(2) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the eighth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(2), and one P(1) atom.
CaBe2(PO4)2 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Ca(1)-O(1) bond length is 2.53 Å. The Ca(1)-O(3) bond length is 2.43 Å. The Ca(1)-O(4) bond length is 2.61 Å. The Ca(1)-O(5) bond length is 2.50 Å. The Ca(1)-O(6) bond length is 2.47 Å. The Ca(1)-O(7) bond length is 2.47 Å. The Ca(1)-O(8) bond length is 2.48 Å. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form BeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Be(1)-O(2) bond length is 1.60 Å. The Be(1)-O(4) bond length is 1.65 Å. The Be(1)-O(6) bond length is 1.65 Å. The Be(1)-O(8) bond length is 1.65 Å. In the second Be site, Be(2) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form BeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Be(2)-O(1) bond length is 1.65 Å. The Be(2)-O(3) bond length is 1.62 Å. The Be(2)-O(5) bond length is 1.62 Å. The Be(2)-O(7) bond length is 1.64 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Be(1)O4 tetrahedra and corners with three equivalent Be(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Be(2)O4 tetrahedra and corners with three equivalent Be(1)O4 tetrahedra. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.54 Å. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one Be(1), and one P(2) atom. In the second O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one P(1) atom. In the third O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Be(1), and one P(2) atom. In the fourth O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one Be(2), and one P(1) atom. In the fifth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(1), and one P(2) atom. In the sixth O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(2), and one P(2) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the eighth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ca(1), one Be(2), and one P(1) atom.