Li6Mn3Co(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted LiO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Mn(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. 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 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 Mn sites. In the first Mn site, Mn(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 MnO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. In the second Mn site, Mn(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 MnO6 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 Mn site, Mn(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 MnO6 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 distorted 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Mn(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(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 Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(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 Mn(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(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 square pyramids that share  a cornercorner with one O(14)Li2MnP trigonal pyramid 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 Mn(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 to one Li(1), one Li(2), one Mn(1), and one P(3) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. 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 Mn(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Co(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Mn(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 Mn(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 Mn(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 OLi3CoP trigonal bipyramids that share  a cornercorner with one O(14)Li2MnP trigonal pyramid and  a faceface with one O(11)Li3CoP square pyramid. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(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 Mn(3), and one P(1) atom.
Li6Mn3Co(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom to form distorted LiO6 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,  a cornercorner with one P(6)O4 tetrahedra,  a faceface with one Mn(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The Li(1)-O(11) bond length is 2.30 Å. The Li(1)-O(14) bond length is 2.21 Å. The Li(1)-O(18) bond length is 2.28 Å. The Li(1)-O(22) bond length is 2.25 Å. The Li(1)-O(3) bond length is 2.21 Å. The Li(1)-O(7) bond length is 2.15 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 2.02 Å. The Li(2)-O(19) bond length is 2.23 Å. The Li(2)-O(3) bond length is 2.48 Å. The Li(2)-O(4) bond length is 2.13 Å. The Li(2)-O(8) bond length is 2.49 Å. The Li(2)-O(9) bond length is 2.20 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 2.21 Å. The Li(3)-O(17) bond length is 2.41 Å. The Li(3)-O(20) bond length is 2.50 Å. The Li(3)-O(5) bond length is 2.10 Å. The Li(3)-O(8) bond length is 2.13 Å. The Li(3)-O(9) bond length is 2.24 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 2.11 Å. The Li(4)-O(16) bond length is 2.23 Å. The Li(4)-O(21) bond length is 2.53 Å. The Li(4)-O(22) bond length is 2.21 Å. The Li(4)-O(6) bond length is 2.10 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 2.05 Å. The Li(5)-O(18) bond length is 2.40 Å. The Li(5)-O(20) bond length is 2.10 Å. The Li(5)-O(22) bond length is 2.18 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 2.29 Å. The Li(6)-O(15) bond length is 2.12 Å. The Li(6)-O(17) bond length is 2.19 Å. The Li(6)-O(18) bond length is 2.12 Å. The Li(6)-O(24) bond length is 2.56 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(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 MnO6 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. The Mn(1)-O(10) bond length is 1.94 Å. The Mn(1)-O(12) bond length is 2.04 Å. The Mn(1)-O(14) bond length is 2.19 Å. The Mn(1)-O(19) bond length is 1.95 Å. The Mn(1)-O(3) bond length is 2.01 Å. The Mn(1)-O(7) bond length is 1.94 Å. In the second Mn site, Mn(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 MnO6 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 Mn(2)-O(1) bond length is 1.89 Å. The Mn(2)-O(2) bond length is 1.89 Å. The Mn(2)-O(4) bond length is 1.98 Å. The Mn(2)-O(5) bond length is 1.96 Å. The Mn(2)-O(8) bond length is 1.97 Å. The Mn(2)-O(9) bond length is 1.94 Å. In the third Mn site, Mn(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 MnO6 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 Mn(3)-O(16) bond length is 2.08 Å. The Mn(3)-O(17) bond length is 1.96 Å. The Mn(3)-O(20) bond length is 2.22 Å. The Mn(3)-O(21) bond length is 2.05 Å. The Mn(3)-O(23) bond length is 1.90 Å. The Mn(3)-O(24) bond length is 1.98 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 distorted 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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. The Co(1)-O(11) bond length is 2.17 Å. The Co(1)-O(13) bond length is 2.08 Å. The Co(1)-O(15) bond length is 2.00 Å. The Co(1)-O(18) bond length is 2.14 Å. The Co(1)-O(22) bond length is 2.12 Å. The Co(1)-O(6) bond length is 2.04 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. 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 1.56 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. The P(2)-O(13) bond length is 1.54 Å. The P(2)-O(21) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.59 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-49°. The P(3)-O(14) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.53 Å. The P(3)-O(23) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.59 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. The P(4)-O(10) bond length is 1.52 Å. The P(4)-O(11) bond length is 1.56 Å. The P(4)-O(16) bond length is 1.58 Å. The P(4)-O(2) bond length is 1.54 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. The P(5)-O(12) bond length is 1.50 Å. The P(5)-O(17) bond length is 1.59 Å. The P(5)-O(18) bond length is 1.55 Å. The P(5)-O(4) bond length is 1.56 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 Li(1)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-47°. The P(6)-O(1) bond length is 1.54 Å. The P(6)-O(19) bond length is 1.55 Å. The P(6)-O(20) bond length is 1.55 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 linear geometry to one Mn(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Mn(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(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 Mn(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(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 Mn(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(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 square pyramids that share  a cornercorner with one O(14)Li2MnP trigonal pyramid 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 Mn(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 to one Li(1), one Li(2), one Mn(1), and one P(3) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. 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 Mn(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Co(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Mn(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 Mn(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 Mn(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 OLi3CoP trigonal bipyramids that share  a cornercorner with one O(14)Li2MnP trigonal pyramid and  a faceface with one O(11)Li3CoP square pyramid. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Mn(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 Mn(3), and one P(1) atom.