LiCoPO4 crystallizes in the hexagonal P6_3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 trigonal pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-73°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with three equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(1)O6 octahedra. In the third Co site, Co(3) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. 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 corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Co(1), one Co(2), and one P(1) atom.
LiCoPO4 crystallizes in the hexagonal P6_3 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 trigonal pyramids that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-73°. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(4) bond length is 1.95 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form distorted CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with three equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(2)O6 octahedra. All Co(1)-O(2) bond lengths are 2.07 Å. All Co(1)-O(4) bond lengths are 2.25 Å. In the second Co site, Co(2) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Li(1)O4 trigonal pyramids, and  a faceface with one Co(1)O6 octahedra. All Co(2)-O(3) bond lengths are 2.10 Å. All Co(2)-O(4) bond lengths are 2.27 Å. In the third Co site, Co(3) is bonded in a distorted T-shaped geometry to three equivalent O(1) atoms. All Co(3)-O(1) bond lengths are 1.91 Å. 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 corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 39-57°. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.54 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Co(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Co(1), one Co(2), and one P(1) atom.