LiCoPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(4), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(15), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Co(2)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(4)O6 octahedra. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Co(2)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(3)O6 octahedra. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(14), one O(4), and one O(7) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. In the second Co site, Co(2) is bonded to one O(15), one O(16), one O(3), and one O(8) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. In the third Co site, Co(3) is bonded to one O(10), one O(2), one O(5), and one O(9) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-76°. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(12), and one O(6) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the third P site, P(3) is bonded to one O(13), one O(14), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the second O site, O(2) is bonded to one Li(3), one Li(4), one Co(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Co(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(1), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Co(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Co(1), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Co(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(4) atom.
LiCoPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(16), one O(4), one O(5), one O(8), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The Li(1)-O(1) bond length is 2.46 Å. The Li(1)-O(16) bond length is 1.99 Å. The Li(1)-O(4) bond length is 2.45 Å. The Li(1)-O(5) bond length is 2.31 Å. The Li(1)-O(8) bond length is 2.32 Å. The Li(1)-O(9) bond length is 1.99 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(15), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Co(1)O4 tetrahedra,  a cornercorner with one Co(4)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent Co(2)O4 tetrahedra, corners with two equivalent Co(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The Li(2)-O(1) bond length is 2.47 Å. The Li(2)-O(10) bond length is 1.99 Å. The Li(2)-O(15) bond length is 1.99 Å. The Li(2)-O(4) bond length is 2.45 Å. The Li(2)-O(5) bond length is 2.32 Å. The Li(2)-O(8) bond length is 2.31 Å. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Co(2)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(4)O6 octahedra. The Li(3)-O(11) bond length is 1.98 Å. The Li(3)-O(13) bond length is 1.98 Å. The Li(3)-O(2) bond length is 2.46 Å. The Li(3)-O(3) bond length is 2.46 Å. The Li(3)-O(6) bond length is 2.32 Å. The Li(3)-O(7) bond length is 2.32 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share  a cornercorner with one Co(2)O4 tetrahedra,  a cornercorner with one Co(3)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Co(1)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Li(3)O6 octahedra. The Li(4)-O(12) bond length is 1.99 Å. The Li(4)-O(14) bond length is 1.98 Å. The Li(4)-O(2) bond length is 2.47 Å. The Li(4)-O(3) bond length is 2.46 Å. The Li(4)-O(6) bond length is 2.31 Å. The Li(4)-O(7) bond length is 2.31 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(14), one O(4), and one O(7) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. The Co(1)-O(13) bond length is 2.03 Å. The Co(1)-O(14) bond length is 2.03 Å. The Co(1)-O(4) bond length is 2.02 Å. The Co(1)-O(7) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(15), one O(16), one O(3), and one O(8) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. The Co(2)-O(15) bond length is 2.03 Å. The Co(2)-O(16) bond length is 2.02 Å. The Co(2)-O(3) bond length is 2.02 Å. The Co(2)-O(8) bond length is 2.04 Å. In the third Co site, Co(3) is bonded to one O(10), one O(2), one O(5), and one O(9) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-76°. The Co(3)-O(10) bond length is 2.02 Å. The Co(3)-O(2) bond length is 2.02 Å. The Co(3)-O(5) bond length is 2.04 Å. The Co(3)-O(9) bond length is 2.02 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(11), one O(12), and one O(6) atom to form CoO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-76°. The Co(4)-O(1) bond length is 2.02 Å. The Co(4)-O(11) bond length is 2.02 Å. The Co(4)-O(12) bond length is 2.02 Å. The Co(4)-O(6) bond length is 2.04 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(2), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Co(3)O4 tetrahedra, and corners with two equivalent Co(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(12) bond length is 1.55 Å. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(13), one O(14), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. The P(3)-O(13) bond length is 1.55 Å. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.56 Å. The P(3)-O(8) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-57°. The P(4)-O(15) bond length is 1.55 Å. The P(4)-O(16) bond length is 1.55 Å. The P(4)-O(4) bond length is 1.56 Å. The P(4)-O(7) bond length is 1.58 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the second O site, O(2) is bonded to one Li(3), one Li(4), one Co(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Co(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(1), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(3), and one P(2) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Co(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Co(1), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Co(2), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2CoP tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(4), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(1), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Co(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Co(2), and one P(4) atom.