LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one O(8) atom. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second Co site, Co(2) is bonded to one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CoO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, 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)O5 square pyramid. 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 two equivalent Co(2)O5 square pyramids and  an edgeedge with one Co(2)O5 square pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Co(1), one Co(2), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiCo2P trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(2), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Co(2), and one P(2) atom.
LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(2) bond length is 2.55 Å. The Li(1)-O(4) bond length is 2.48 Å. The Li(1)-O(6) bond length is 2.03 Å. The Li(1)-O(7) bond length is 2.15 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one O(8) atom. The Li(2)-O(2) bond length is 2.15 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(5) bond length is 2.38 Å. The Li(2)-O(7) bond length is 2.41 Å. The Li(2)-O(8) bond length is 2.06 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Co(1)-O(1) bond length is 1.93 Å. The Co(1)-O(2) bond length is 2.02 Å. The Co(1)-O(3) bond length is 2.41 Å. The Co(1)-O(4) bond length is 2.02 Å. The Co(1)-O(5) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted CoO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The Co(2)-O(4) bond length is 2.04 Å. The Co(2)-O(5) bond length is 2.25 Å. The Co(2)-O(6) bond length is 2.06 Å. The Co(2)-O(7) bond length is 2.08 Å. The Co(2)-O(8) bond length is 2.06 Å. 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)O5 square pyramid. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.59 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 two equivalent Co(2)O5 square pyramids and  an edgeedge with one Co(2)O5 square pyramid. The P(2)-O(5) bond length is 1.58 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.56 Å. The P(2)-O(8) 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 Li(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Co(1), one Co(2), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLiCo2P trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(2), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Co(2), and one P(2) atom.