Li6Co3Ni(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(17), one O(18), and one O(24) atom. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Co site, Co(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. Ni(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-46°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Ni(1), and one P(4) atom to form distorted OLi3NiP trigonal bipyramids that share  a cornercorner with one O(14)Li2CoP trigonal pyramid,  a faceface with one O(18)Li3NiP trigonal bipyramid, and  a faceface with one O(22)Li3NiP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Co(1), and one P(3) atom to form corner-sharing OLi2CoP trigonal pyramids. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), one Co(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(6), one Co(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Ni(1), and one P(5) atom to form distorted OLi3NiP trigonal bipyramids that share  a cornercorner with one O(14)Li2CoP trigonal pyramid,  a faceface with one O(11)Li3NiP trigonal bipyramid, and  a faceface with one O(22)Li3NiP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Co(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one Li(5), one Ni(1), and one P(6) atom to form distorted OLi3NiP trigonal bipyramids that share  a cornercorner with one O(14)Li2CoP trigonal pyramid,  a faceface with one O(11)Li3NiP trigonal bipyramid, and  a faceface with one O(18)Li3NiP trigonal bipyramid. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Co(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Co(3), and one P(1) atom.
Li6Co3Ni(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. The Li(1)-O(11) bond length is 2.30 Å. The Li(1)-O(14) bond length is 2.18 Å. The Li(1)-O(18) bond length is 2.47 Å. The Li(1)-O(22) bond length is 2.30 Å. The Li(1)-O(3) bond length is 2.15 Å. The Li(1)-O(7) bond length is 2.00 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(14), one O(19), one O(3), one O(4), one O(8), and one O(9) atom. The Li(2)-O(14) bond length is 2.10 Å. The Li(2)-O(19) bond length is 2.18 Å. The Li(2)-O(3) bond length is 2.40 Å. The Li(2)-O(4) bond length is 2.23 Å. The Li(2)-O(8) bond length is 2.43 Å. The Li(2)-O(9) bond length is 2.09 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(5), one O(8), and one O(9) atom. The Li(3)-O(16) bond length is 2.30 Å. The Li(3)-O(17) bond length is 2.30 Å. The Li(3)-O(20) bond length is 2.45 Å. The Li(3)-O(5) bond length is 2.01 Å. The Li(3)-O(8) bond length is 2.20 Å. The Li(3)-O(9) bond length is 2.18 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(11), one O(16), one O(17), one O(21), one O(22), and one O(6) atom. The Li(4)-O(11) bond length is 2.11 Å. The Li(4)-O(16) bond length is 2.15 Å. The Li(4)-O(17) bond length is 2.62 Å. The Li(4)-O(21) bond length is 2.44 Å. The Li(4)-O(22) bond length is 2.41 Å. The Li(4)-O(6) bond length is 2.12 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(13), one O(16), one O(18), one O(20), one O(22), and one O(23) atom. The Li(5)-O(13) bond length is 2.19 Å. The Li(5)-O(16) bond length is 2.62 Å. The Li(5)-O(18) bond length is 2.43 Å. The Li(5)-O(20) bond length is 2.11 Å. The Li(5)-O(22) bond length is 2.11 Å. The Li(5)-O(23) bond length is 2.47 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(17), one O(18), and one O(24) atom. The Li(6)-O(11) bond length is 2.43 Å. The Li(6)-O(15) bond length is 2.13 Å. The Li(6)-O(17) bond length is 2.15 Å. The Li(6)-O(18) bond length is 2.09 Å. The Li(6)-O(24) bond length is 2.51 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(10), one O(12), one O(14), one O(19), one O(3), and one O(7) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Co(1)-O(10) bond length is 1.91 Å. The Co(1)-O(12) bond length is 1.90 Å. The Co(1)-O(14) bond length is 2.03 Å. The Co(1)-O(19) bond length is 2.01 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(7) bond length is 2.05 Å. In the second Co site, Co(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Co(2)-O(1) bond length is 1.87 Å. The Co(2)-O(2) bond length is 1.90 Å. The Co(2)-O(4) bond length is 2.00 Å. The Co(2)-O(5) bond length is 2.02 Å. The Co(2)-O(8) bond length is 2.03 Å. The Co(2)-O(9) bond length is 2.02 Å. In the third Co site, Co(3) is bonded to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom to form CoO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Co(3)-O(16) bond length is 2.10 Å. The Co(3)-O(17) bond length is 2.10 Å. The Co(3)-O(20) bond length is 2.08 Å. The Co(3)-O(21) bond length is 1.95 Å. The Co(3)-O(23) bond length is 1.93 Å. The Co(3)-O(24) bond length is 1.92 Å. Ni(1) is bonded to one O(11), one O(13), one O(15), one O(18), one O(22), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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 P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Ni(1)-O(11) bond length is 2.08 Å. The Ni(1)-O(13) bond length is 2.00 Å. The Ni(1)-O(15) bond length is 2.01 Å. The Ni(1)-O(18) bond length is 2.07 Å. The Ni(1)-O(22) bond length is 2.11 Å. The Ni(1)-O(6) bond length is 2.01 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. The P(1)-O(24) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-45°. The P(2)-O(13) bond length is 1.54 Å. The P(2)-O(21) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-47°. The P(3)-O(14) bond length is 1.56 Å. The P(3)-O(15) bond length is 1.52 Å. The P(3)-O(23) bond length is 1.55 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(11), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-46°. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(11) bond length is 1.56 Å. The P(4)-O(16) bond length is 1.57 Å. The P(4)-O(2) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-46°. The P(5)-O(12) bond length is 1.53 Å. The P(5)-O(17) bond length is 1.57 Å. The P(5)-O(18) bond length is 1.56 Å. The P(5)-O(4) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one Co(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-46°. The P(6)-O(1) bond length is 1.54 Å. The P(6)-O(19) bond length is 1.54 Å. The P(6)-O(20) bond length is 1.57 Å. The P(6)-O(22) bond length is 1.56 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Co(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Co(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Co(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Co(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(1) and one P(4) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(4), one Li(6), one Ni(1), and one P(4) atom to form distorted OLi3NiP trigonal bipyramids that share  a cornercorner with one O(14)Li2CoP trigonal pyramid,  a faceface with one O(18)Li3NiP trigonal bipyramid, and  a faceface with one O(22)Li3NiP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Co(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(5), one Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(2), one Co(1), and one P(3) atom to form corner-sharing OLi2CoP trigonal pyramids. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Ni(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(5), one Co(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Li(6), one Co(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Ni(1), and one P(5) atom to form distorted OLi3NiP trigonal bipyramids that share  a cornercorner with one O(14)Li2CoP trigonal pyramid,  a faceface with one O(11)Li3NiP trigonal bipyramid, and  a faceface with one O(22)Li3NiP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Co(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Co(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded to one Li(1), one Li(4), one Li(5), one Ni(1), and one P(6) atom to form distorted OLi3NiP trigonal bipyramids that share  a cornercorner with one O(14)Li2CoP trigonal pyramid,  a faceface with one O(11)Li3NiP trigonal bipyramid, and  a faceface with one O(18)Li3NiP trigonal bipyramid. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Co(3), and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Co(3), and one P(1) atom.