CoPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form CoO5 trigonal bipyramids that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-69°. In the second Co site, Co(2) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form distorted CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Co(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(2) atom.
CoPO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(8) atom to form CoO5 trigonal bipyramids that share corners with two equivalent Co(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-69°. The Co(1)-O(1) bond length is 1.90 Å. The Co(1)-O(2) bond length is 1.87 Å. The Co(1)-O(3) bond length is 1.94 Å. The Co(1)-O(6) bond length is 2.13 Å. The Co(1)-O(8) bond length is 1.99 Å. In the second Co site, Co(2) is bonded to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms to form distorted CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids,  an edgeedge with one Co(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The Co(2)-O(4) bond length is 1.85 Å. The Co(2)-O(6) bond length is 2.08 Å. The Co(2)-O(7) bond length is 1.93 Å. The Co(2)-O(8) bond length is 2.27 Å. There is one shorter (2.06 Å) and one longer (2.10 Å) Co(2)-O(5) bond length. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-57°. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Co(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Co(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one P(2) atom.