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 T-shaped geometry to one O(2), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(2), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(7) atom. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(16), one O(3), one O(5), and one O(9) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Co(2)O5 trigonal bipyramid. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(16), one O(2), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. In the third Co site, Co(3) is bonded to one O(1), one O(10), one O(14), one O(15), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Co(4)O5 trigonal bipyramid. In the fourth Co site, Co(4) is bonded to one O(11), one O(14), one O(15), one O(4), and one O(6) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Co(3)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O5 trigonal bipyramid, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(3)O5 trigonal bipyramid. In the second P site, P(2) is bonded to one O(10), one O(14), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Co(4)O5 trigonal bipyramid, corners with two equivalent Co(3)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O5 trigonal bipyramid. In the third P site, P(3) is bonded to one O(11), one O(15), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(4)O5 trigonal bipyramids, and  an edgeedge with one Co(2)O5 trigonal bipyramid. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and  an edgeedge with one Co(4)O5 trigonal bipyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Co(3), and one P(1) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), and one P(3) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Co(1), and one P(2) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(4), and one P(4) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Co(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Co(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 in a distorted T-shaped geometry to one O(2), one O(4), and one O(6) atom. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(4) bond length is 2.01 Å. The Li(1)-O(6) bond length is 1.94 Å. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(2), one O(4), and one O(8) atom. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(4) bond length is 2.04 Å. The Li(2)-O(8) bond length is 1.94 Å. In the third Li site, Li(3) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(5) atom. The Li(3)-O(1) bond length is 2.05 Å. The Li(3)-O(3) bond length is 2.00 Å. The Li(3)-O(5) bond length is 1.94 Å. In the fourth Li site, Li(4) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(7) atom. The Li(4)-O(1) bond length is 2.01 Å. The Li(4)-O(3) bond length is 2.05 Å. The Li(4)-O(7) bond length is 1.94 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(13), one O(16), one O(3), one O(5), and one O(9) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Co(2)O5 trigonal bipyramid. The Co(1)-O(13) bond length is 2.05 Å. The Co(1)-O(16) bond length is 2.07 Å. The Co(1)-O(3) bond length is 2.13 Å. The Co(1)-O(5) bond length is 2.15 Å. The Co(1)-O(9) bond length is 2.00 Å. In the second Co site, Co(2) is bonded to one O(12), one O(13), one O(16), one O(2), and one O(8) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The Co(2)-O(12) bond length is 2.00 Å. The Co(2)-O(13) bond length is 2.07 Å. The Co(2)-O(16) bond length is 2.05 Å. The Co(2)-O(2) bond length is 2.13 Å. The Co(2)-O(8) bond length is 2.15 Å. In the third Co site, Co(3) is bonded to one O(1), one O(10), one O(14), one O(15), and one O(7) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Co(4)O5 trigonal bipyramid. The Co(3)-O(1) bond length is 2.13 Å. The Co(3)-O(10) bond length is 2.00 Å. The Co(3)-O(14) bond length is 2.05 Å. The Co(3)-O(15) bond length is 2.07 Å. The Co(3)-O(7) bond length is 2.14 Å. In the fourth Co site, Co(4) is bonded to one O(11), one O(14), one O(15), one O(4), and one O(6) atom to form distorted CoO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Co(3)O5 trigonal bipyramid. The Co(4)-O(11) bond length is 1.99 Å. The Co(4)-O(14) bond length is 2.08 Å. The Co(4)-O(15) bond length is 2.05 Å. The Co(4)-O(4) bond length is 2.14 Å. The Co(4)-O(6) bond length is 2.14 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O5 trigonal bipyramid, corners with two equivalent Co(1)O5 trigonal bipyramids, and  an edgeedge with one Co(3)O5 trigonal bipyramid. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(13) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(3), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Co(4)O5 trigonal bipyramid, corners with two equivalent Co(3)O5 trigonal bipyramids, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(4)O5 trigonal bipyramids, and  an edgeedge with one Co(2)O5 trigonal bipyramid. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(2) bond length is 1.57 Å. The P(3)-O(8) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O5 trigonal bipyramid, corners with two equivalent Co(2)O5 trigonal bipyramids, and  an edgeedge with one Co(4)O5 trigonal bipyramid. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.57 Å. The P(4)-O(4) bond length is 1.58 Å. The P(4)-O(6) bond length is 1.55 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Co(3), and one P(1) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), and one P(3) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Co(1), and one P(2) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(4), and one P(4) atom to form distorted corner-sharing OLi2CoP tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Co(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Co(4) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Co(3), one Co(4), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(4) atom.