LiCoPO4 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1); one O(11); and two equivalent O(3,7) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(2,12) and two equivalent O(4,8) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10); one O(5); and two equivalent O(6,9) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2,12) and two equivalent O(6,9) atoms to form CoO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. In the second Co site, Co(2) is bonded to four equivalent O(3,7) atoms to form CoO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(1), one O(10), one O(11), and one O(5) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. In the fourth Co site, Co(4) is bonded to four equivalent O(4,8) atoms to form CoO4 tetrahedra that share corners with four equivalent P(2)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(11); and two equivalent O(3,7) atoms to form PO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra and corners with two equivalent Co(3)O4 tetrahedra. In the second P site, P(2) is bonded to two equivalent O(2,12) and two equivalent O(4,8) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(4)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10); one O(5); and two equivalent O(6,9) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(3)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one P(1) atom. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one P(1) atom. In the third O site, O(2,12) is bonded in a distorted T-shaped geometry to one Li(2), one Co(1), and one P(2) atom. In the fourth O site, O(3,7) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one P(1) atom. In the fifth O site, O(4,8) is bonded in a distorted T-shaped geometry to one Li(2), one Co(4), and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Co(3), and one P(3) atom. In the seventh O site, O(6,9) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one P(3) atom. In the eighth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(3), one Co(3), and one P(3) atom.
LiCoPO4 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1); one O(11); and two equivalent O(3,7) atoms. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(11) bond length is 2.04 Å. There is one shorter (2.04 Å) and one longer (2.05 Å) Li(1)-O(3,7) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(2,12) and two equivalent O(4,8) atoms. Both Li(2)-O(2,12) bond lengths are 2.04 Å. Both Li(2)-O(4,8) bond lengths are 2.04 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10); one O(5); and two equivalent O(6,9) atoms. The Li(3)-O(10) bond length is 2.04 Å. The Li(3)-O(5) bond length is 2.04 Å. Both Li(3)-O(6,9) bond lengths are 2.04 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2,12) and two equivalent O(6,9) atoms to form CoO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. Both Co(1)-O(2,12) bond lengths are 1.95 Å. Both Co(1)-O(6,9) bond lengths are 1.95 Å. In the second Co site, Co(2) is bonded to four equivalent O(3,7) atoms to form CoO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Co(2)-O(3,7) bond lengths are 1.95 Å. In the third Co site, Co(3) is bonded to one O(1), one O(10), one O(11), and one O(5) atom to form CoO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. The Co(3)-O(1) bond length is 1.95 Å. The Co(3)-O(10) bond length is 1.95 Å. The Co(3)-O(11) bond length is 1.95 Å. The Co(3)-O(5) bond length is 1.95 Å. In the fourth Co site, Co(4) is bonded to four equivalent O(4,8) atoms to form CoO4 tetrahedra that share corners with four equivalent P(2)O4 tetrahedra. All Co(4)-O(4,8) bond lengths are 1.95 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1); one O(11); and two equivalent O(3,7) atoms to form PO4 tetrahedra that share corners with two equivalent Co(2)O4 tetrahedra and corners with two equivalent Co(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(11) bond length is 1.55 Å. Both P(1)-O(3,7) bond lengths are 1.55 Å. In the second P site, P(2) is bonded to two equivalent O(2,12) and two equivalent O(4,8) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(4)O4 tetrahedra. Both P(2)-O(2,12) bond lengths are 1.55 Å. Both P(2)-O(4,8) bond lengths are 1.55 Å. In the third P site, P(3) is bonded to one O(10); one O(5); and two equivalent O(6,9) atoms to form PO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra and corners with two equivalent Co(3)O4 tetrahedra. The P(3)-O(10) bond length is 1.55 Å. The P(3)-O(5) bond length is 1.55 Å. Both P(3)-O(6,9) bond lengths are 1.55 Å. There are eight inequivalent O sites. In the first O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one P(1) atom. In the second O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Co(3), and one P(1) atom. In the third O site, O(2,12) is bonded in a distorted T-shaped geometry to one Li(2), one Co(1), and one P(2) atom. In the fourth O site, O(3,7) is bonded in a distorted T-shaped geometry to one Li(1), one Co(2), and one P(1) atom. In the fifth O site, O(4,8) is bonded in a distorted T-shaped geometry to one Li(2), one Co(4), and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Co(3), and one P(3) atom. In the seventh O site, O(6,9) is bonded in a distorted T-shaped geometry to one Li(3), one Co(1), and one P(3) atom. In the eighth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(3), one Co(3), and one P(3) atom.