Li6Mn3Sb(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 3-coordinate geometry to one O(14), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(14), one O(19), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a rectangular see-saw-like geometry to one O(17), one O(18), one O(20), 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, and  a cornercorner with one P(6)O4 tetrahedra. 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 distorted 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 in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom. Sb(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 SbO6 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-54°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-50°. 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one 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 3-coordinate geometry to one Li(1), one Mn(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 Mn(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 Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sb(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 distorted trigonal pyramidal 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 in a distorted trigonal non-coplanar geometry to one Li(4), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sb(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 Mn(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Sb(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(5), one Li(6), 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 in a distorted T-shaped geometry to one Li(5), one Sb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), 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.
Li6Mn3Sb(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 3-coordinate geometry to one O(14), one O(3), and one O(7) atom. The Li(1)-O(14) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(7) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(14), one O(19), one O(4), one O(8), and one O(9) atom. The Li(2)-O(14) bond length is 2.19 Å. The Li(2)-O(19) bond length is 2.41 Å. The Li(2)-O(4) bond length is 2.14 Å. The Li(2)-O(8) bond length is 2.14 Å. The Li(2)-O(9) bond length is 2.07 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(5), one O(8), and one O(9) atom. The Li(3)-O(16) bond length is 2.46 Å. The Li(3)-O(17) bond length is 2.51 Å. The Li(3)-O(5) bond length is 2.01 Å. The Li(3)-O(8) bond length is 2.18 Å. The Li(3)-O(9) bond length is 2.15 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(11), one O(16), one O(17), and one O(21) atom. The Li(4)-O(11) bond length is 2.12 Å. The Li(4)-O(16) bond length is 2.26 Å. The Li(4)-O(17) bond length is 2.06 Å. The Li(4)-O(21) bond length is 1.98 Å. In the fifth Li site, Li(5) is bonded in a rectangular see-saw-like geometry to one O(16), one O(20), one O(22), and one O(23) atom. The Li(5)-O(16) bond length is 2.05 Å. The Li(5)-O(20) bond length is 2.15 Å. The Li(5)-O(22) bond length is 2.13 Å. The Li(5)-O(23) bond length is 2.00 Å. In the sixth Li site, Li(6) is bonded in a rectangular see-saw-like geometry to one O(17), one O(18), one O(20), and one O(24) atom. The Li(6)-O(17) bond length is 2.23 Å. The Li(6)-O(18) bond length is 2.15 Å. The Li(6)-O(20) bond length is 2.07 Å. The Li(6)-O(24) bond length is 1.99 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, and  a cornercorner with one P(6)O4 tetrahedra. The Mn(1)-O(10) bond length is 1.95 Å. The Mn(1)-O(12) bond length is 2.00 Å. The Mn(1)-O(14) bond length is 2.03 Å. The Mn(1)-O(19) bond length is 1.99 Å. The Mn(1)-O(3) bond length is 1.99 Å. The Mn(1)-O(7) bond length is 1.99 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 distorted 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 2.12 Å. The Mn(2)-O(2) bond length is 2.12 Å. The Mn(2)-O(4) bond length is 2.27 Å. The Mn(2)-O(5) bond length is 2.20 Å. The Mn(2)-O(8) bond length is 2.32 Å. The Mn(2)-O(9) bond length is 2.24 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(20), one O(21), one O(23), and one O(24) atom. The Mn(3)-O(16) bond length is 2.30 Å. The Mn(3)-O(17) bond length is 2.29 Å. The Mn(3)-O(20) bond length is 2.26 Å. The Mn(3)-O(21) bond length is 2.07 Å. The Mn(3)-O(23) bond length is 2.07 Å. The Mn(3)-O(24) bond length is 2.08 Å. Sb(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 SbO6 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 Sb(1)-O(11) bond length is 2.01 Å. The Sb(1)-O(13) bond length is 1.95 Å. The Sb(1)-O(15) bond length is 1.96 Å. The Sb(1)-O(18) bond length is 2.02 Å. The Sb(1)-O(22) bond length is 2.02 Å. The Sb(1)-O(6) bond length is 1.97 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. 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 1.52 Å. The P(1)-O(6) bond length is 1.59 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-54°. The P(2)-O(13) bond length is 1.59 Å. The P(2)-O(21) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.53 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-54°. The P(3)-O(14) bond length is 1.56 Å. The P(3)-O(15) bond length is 1.58 Å. The P(3)-O(23) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.53 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. The P(4)-O(10) bond length is 1.52 Å. The P(4)-O(11) bond length is 1.65 Å. The P(4)-O(16) bond length is 1.55 Å. The P(4)-O(2) bond length is 1.51 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-50°. 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 1.65 Å. The P(5)-O(4) bond length is 1.53 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 Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. The P(6)-O(1) bond length is 1.51 Å. The P(6)-O(19) bond length is 1.54 Å. The P(6)-O(20) bond length is 1.55 Å. The P(6)-O(22) bond length is 1.64 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 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 3-coordinate geometry to one Li(1), one Mn(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 Mn(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 Mn(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sb(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 distorted trigonal pyramidal 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 in a distorted trigonal non-coplanar geometry to one Li(4), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Mn(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sb(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 Mn(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Sb(1) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Mn(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(6), one Mn(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Sb(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(5), one Li(6), 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 in a distorted T-shaped geometry to one Li(5), one Sb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), 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.