Li6Fe3Co(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 5-coordinate geometry to one O(11), one O(16), one O(21), one O(22), and one O(6) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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 Fe site, Fe(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 FeO6 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. Co(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 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. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(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 Fe(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 Fe(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 Fe(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 Co(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 Fe(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 Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Fe(2), and one P(3) atom to form corner-sharing OLi2FeP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(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 Co(1), and one P(4) atom to form distorted OLi3CoP trigonal bipyramids that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(18)Li3CoP trigonal bipyramid, and  a faceface with one O(22)Li3CoP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(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 Co(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Co(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(6), one Fe(3), and one P(5) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li3CoP trigonal bipyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, and  an edgeedge with one O(18)Li3CoP trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Co(1), and one P(5) atom to form distorted OLi3CoP trigonal bipyramids that share  an edgeedge with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(11)Li3CoP trigonal bipyramid, and  a faceface with one O(22)Li3CoP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Fe(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 Fe(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Fe(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 Co(1), and one P(6) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(1) atom.
Li6Fe3Co(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 2.33 Å. The Li(1)-O(14) bond length is 2.23 Å. The Li(1)-O(18) bond length is 2.46 Å. The Li(1)-O(22) bond length is 2.35 Å. The Li(1)-O(3) bond length is 2.23 Å. The Li(1)-O(7) bond length is 2.06 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 2.12 Å. The Li(2)-O(19) bond length is 2.22 Å. The Li(2)-O(3) bond length is 2.33 Å. The Li(2)-O(4) bond length is 2.28 Å. The Li(2)-O(8) bond length is 2.37 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 2.38 Å. The Li(3)-O(17) bond length is 2.43 Å. The Li(3)-O(20) bond length is 2.52 Å. The Li(3)-O(5) bond length is 2.00 Å. The Li(3)-O(8) bond length is 2.14 Å. The Li(3)-O(9) bond length is 2.14 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(21), one O(22), and one O(6) atom. The Li(4)-O(11) bond length is 2.15 Å. The Li(4)-O(16) bond length is 2.07 Å. The Li(4)-O(21) bond length is 2.60 Å. The Li(4)-O(22) bond length is 2.26 Å. The Li(4)-O(6) bond length is 2.13 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(13), one O(18), one O(20), and one O(22) atom. The Li(5)-O(13) bond length is 2.17 Å. The Li(5)-O(18) bond length is 2.26 Å. The Li(5)-O(20) bond length is 2.05 Å. The Li(5)-O(22) bond length is 2.15 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. The Li(6)-O(11) bond length is 2.28 Å. The Li(6)-O(15) bond length is 2.15 Å. The Li(6)-O(17) bond length is 2.06 Å. The Li(6)-O(18) bond length is 2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 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 Fe(1)-O(10) bond length is 1.94 Å. The Fe(1)-O(12) bond length is 1.93 Å. The Fe(1)-O(14) bond length is 2.04 Å. The Fe(1)-O(19) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.07 Å. The Fe(1)-O(7) bond length is 2.02 Å. In the second Fe site, Fe(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 FeO6 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 Fe(2)-O(1) bond length is 1.94 Å. The Fe(2)-O(2) bond length is 1.95 Å. The Fe(2)-O(4) bond length is 2.06 Å. The Fe(2)-O(5) bond length is 2.02 Å. The Fe(2)-O(8) bond length is 2.07 Å. The Fe(2)-O(9) bond length is 2.05 Å. In the third Fe site, Fe(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 FeO6 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 Fe(3)-O(16) bond length is 2.09 Å. The Fe(3)-O(17) bond length is 2.10 Å. The Fe(3)-O(20) bond length is 2.08 Å. The Fe(3)-O(21) bond length is 1.94 Å. The Fe(3)-O(23) bond length is 1.93 Å. The Fe(3)-O(24) bond length is 1.93 Å. Co(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 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(11) bond length is 1.97 Å. The Co(1)-O(13) bond length is 1.93 Å. The Co(1)-O(15) bond length is 1.93 Å. The Co(1)-O(18) bond length is 1.97 Å. The Co(1)-O(22) bond length is 1.98 Å. The Co(1)-O(6) bond length is 1.94 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. The P(1)-O(24) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.56 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. The P(2)-O(13) bond length is 1.56 Å. The P(2)-O(21) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.55 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-46°. The P(3)-O(14) bond length is 1.56 Å. The P(3)-O(15) bond length is 1.55 Å. The P(3)-O(23) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.55 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. The P(4)-O(10) bond length is 1.52 Å. The P(4)-O(11) bond length is 1.58 Å. The P(4)-O(16) bond length is 1.56 Å. The P(4)-O(2) bond length is 1.52 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-45°. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.56 Å. The P(5)-O(18) bond length is 1.58 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 Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-44°. The P(6)-O(1) bond length is 1.52 Å. The P(6)-O(19) bond length is 1.53 Å. The P(6)-O(20) bond length is 1.56 Å. The P(6)-O(22) bond length is 1.58 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 Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(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 Fe(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 Fe(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 Fe(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 Co(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 Fe(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 Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(3), one Fe(2), and one P(3) atom to form corner-sharing OLi2FeP trigonal pyramids. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(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 Co(1), and one P(4) atom to form distorted OLi3CoP trigonal bipyramids that share  a cornercorner with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(18)Li3CoP trigonal bipyramid, and  a faceface with one O(22)Li3CoP trigonal bipyramid. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(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 Co(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Li(6), one Co(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(6), one Fe(3), and one P(5) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(11)Li3CoP trigonal bipyramid,  a cornercorner with one O(9)Li2FeP trigonal pyramid, and  an edgeedge with one O(18)Li3CoP trigonal bipyramid. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(5), one Li(6), one Co(1), and one P(5) atom to form distorted OLi3CoP trigonal bipyramids that share  an edgeedge with one O(17)Li2FeP trigonal pyramid,  a faceface with one O(11)Li3CoP trigonal bipyramid, and  a faceface with one O(22)Li3CoP trigonal bipyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Fe(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 Fe(3), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Fe(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 Co(1), and one P(6) atom to form distorted face-sharing OLi3CoP trigonal bipyramids. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(1) atom.