CaCo2(PO5)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Co(1), and one P(1) atom.
CaCo2(PO5)2 crystallizes in the orthorhombic Fddd space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Ca(1)-O(1) bond lengths are 2.70 Å. All Ca(1)-O(3) bond lengths are 2.39 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. Both Co(1)-O(1) bond lengths are 2.06 Å. Both Co(1)-O(2) bond lengths are 1.82 Å. Both Co(1)-O(3) bond lengths are 2.04 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. Both P(1)-O(1) bond lengths are 1.55 Å. Both P(1)-O(3) bond lengths are 1.56 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Co(1), and one P(1) atom.