LiCoPO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Co(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted CoO5 square pyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Co(1)O5 square pyramids. 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 five equivalent Co(1)O5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Co(1), and one P(1) atom.
LiCoPO4 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There is one shorter (1.95 Å) and one longer (1.97 Å) Li(1)-O(3) bond length. There is one shorter (1.96 Å) and one longer (2.56 Å) Li(1)-O(4) bond length. Co(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted CoO5 square pyramids that share corners with five equivalent P(1)O4 tetrahedra and edges with two equivalent Co(1)O5 square pyramids. The Co(1)-O(4) bond length is 2.04 Å. There is one shorter (1.95 Å) and one longer (2.40 Å) Co(1)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.04 Å) Co(1)-O(2) 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 five equivalent Co(1)O5 square pyramids. The P(1)-O(1) bond length is 1.56 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 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Co(1), and one P(1) atom.