CaCo2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the third Co site, Co(3) is bonded in a 4-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Co(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Co(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom.
CaCo2(PO4)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(8) atoms. The Ca(1)-O(1) bond length is 2.41 Å. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(3) bond length is 2.68 Å. The Ca(1)-O(4) bond length is 2.66 Å. The Ca(1)-O(5) bond length is 2.79 Å. The Ca(1)-O(6) bond length is 2.50 Å. There is one shorter (2.29 Å) and one longer (2.56 Å) Ca(1)-O(8) bond length. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Co(1)-O(2) bond length is 2.01 Å. The Co(1)-O(3) bond length is 2.11 Å. The Co(1)-O(4) bond length is 2.15 Å. The Co(1)-O(6) bond length is 2.09 Å. The Co(1)-O(7) bond length is 2.03 Å. In the second Co site, Co(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Co(2)-O(1) bond lengths are 2.02 Å. Both Co(2)-O(4) bond lengths are 2.01 Å. In the third Co site, Co(3) is bonded in a 4-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both Co(3)-O(5) bond lengths are 2.02 Å. Both Co(3)-O(6) bond lengths are 2.65 Å. Both Co(3)-O(7) bond lengths are 2.05 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Co(1)O5 trigonal bipyramids. The P(2)-O(2) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1), one Co(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ca(1), one Co(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Co(1), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom.