LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Co(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Co(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. 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 Li(1)O4 tetrahedra, corners with three equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O5 trigonal bipyramid. There are four 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 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 4-coordinate geometry to one Li(2), two equivalent Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom.
LiCoPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with four equivalent Co(1)O5 trigonal bipyramids. Both Li(1)-O(1) bond lengths are 1.98 Å. Both Li(1)-O(2) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Li(2)-O(3) bond lengths are 2.00 Å. Both Li(2)-O(4) bond lengths are 2.10 Å. Co(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form distorted CoO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. The Co(1)-O(1) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.02 Å. The Co(1)-O(4) bond length is 2.04 Å. There is one shorter (2.09 Å) and one longer (2.25 Å) Co(1)-O(3) bond length. 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 Li(1)O4 tetrahedra, corners with three equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.55 Å. There are four 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 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 4-coordinate geometry to one Li(2), two equivalent Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(1), and one P(1) atom.