LiCoPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(11), one O(13), and one O(15) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(16) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Co(4)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(15), one O(7), and one O(9) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Co(3)O5 trigonal bipyramid, and  an edgeedge with one Co(4)O5 trigonal bipyramid. In the third Co site, Co(3) is bonded to one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Co(2)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(16), one O(2), one O(8), and one O(9) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Co(1)O5 trigonal bipyramid, and  an edgeedge with one Co(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Co(3)O5 trigonal bipyramid,  a cornercorner with one Co(4)O5 trigonal bipyramid, and  an edgeedge with one Co(1)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(12), one O(15), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid,  a cornercorner with one Co(2)O5 trigonal bipyramid, and  an edgeedge with one Co(3)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid,  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid,  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Co(4), and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one 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(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(1) atom.
LiCoPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(3), and one O(5) atom. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(5) bond length is 1.90 Å. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The Li(2)-O(2) bond length is 1.96 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(6) bond length is 1.90 Å. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(11), one O(13), and one O(15) atom. The Li(3)-O(11) bond length is 1.91 Å. The Li(3)-O(13) bond length is 1.89 Å. The Li(3)-O(15) bond length is 1.92 Å. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(12), one O(14), and one O(16) atom. The Li(4)-O(12) bond length is 1.91 Å. The Li(4)-O(14) bond length is 1.89 Å. The Li(4)-O(16) bond length is 1.92 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(14), one O(3), one O(5), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Co(4)O5 trigonal bipyramid, and  an edgeedge with one P(1)O4 tetrahedra. The Co(1)-O(12) bond length is 2.06 Å. The Co(1)-O(14) bond length is 2.09 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(5) bond length is 2.25 Å. The Co(1)-O(8) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(1), one O(10), one O(15), one O(7), and one O(9) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Co(3)O5 trigonal bipyramid, and  an edgeedge with one Co(4)O5 trigonal bipyramid. The Co(2)-O(1) bond length is 1.99 Å. The Co(2)-O(10) bond length is 2.06 Å. The Co(2)-O(15) bond length is 2.05 Å. The Co(2)-O(7) bond length is 2.18 Å. The Co(2)-O(9) bond length is 2.01 Å. In the third Co site, Co(3) is bonded to one O(11), one O(13), one O(4), one O(6), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one Co(2)O5 trigonal bipyramid, and  an edgeedge with one P(2)O4 tetrahedra. The Co(3)-O(11) bond length is 2.06 Å. The Co(3)-O(13) bond length is 2.09 Å. The Co(3)-O(4) bond length is 2.06 Å. The Co(3)-O(6) bond length is 2.27 Å. The Co(3)-O(7) bond length is 2.04 Å. In the fourth Co site, Co(4) is bonded to one O(10), one O(16), one O(2), one O(8), and one O(9) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Co(1)O5 trigonal bipyramid, and  an edgeedge with one Co(2)O5 trigonal bipyramid. The Co(4)-O(10) bond length is 2.01 Å. The Co(4)-O(16) bond length is 2.05 Å. The Co(4)-O(2) bond length is 1.99 Å. The Co(4)-O(8) bond length is 2.18 Å. The Co(4)-O(9) bond length is 2.06 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Co(3)O5 trigonal bipyramid,  a cornercorner with one Co(4)O5 trigonal bipyramid, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The P(1)-O(11) bond length is 1.55 Å. The P(1)-O(16) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(12), one O(15), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid,  a cornercorner with one Co(2)O5 trigonal bipyramid, and  an edgeedge with one Co(3)O5 trigonal bipyramid. The P(2)-O(12) bond length is 1.55 Å. The P(2)-O(15) bond length is 1.57 Å. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(13), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid,  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. The P(3)-O(1) bond length is 1.54 Å. The P(3)-O(13) bond length is 1.55 Å. The P(3)-O(8) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(10), one O(14), one O(2), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid,  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and corners with two equivalent Co(4)O5 trigonal bipyramids. The P(4)-O(10) bond length is 1.57 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(2) bond length is 1.54 Å. The P(4)-O(7) bond length is 1.56 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Co(2), and one P(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one Co(4), and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one 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(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Co(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Co(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(3), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(4), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(3), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Co(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(4), one Co(1), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(3), one Co(2), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one Co(4), and one P(1) atom.