Li6TiFe3(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 4-coordinate 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 4-coordinate 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 4-coordinate geometry to one O(17), one O(18), one O(20), and one O(24) atom. Ti(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 TiO6 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 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 distorted 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. 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-46°. 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. 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 4-coordinate 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 bent 150 degrees geometry to one Ti(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 in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. 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 in a 4-coordinate geometry to one Li(1), one Li(4), one Ti(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(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 bent 150 degrees geometry to one Ti(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 Fe(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 Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Ti(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 Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(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 Fe(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Ti(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 Fe(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 Fe(3), and one P(1) atom.
Li6TiFe3(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 2.45 Å. The Li(1)-O(14) bond length is 2.17 Å. The Li(1)-O(18) bond length is 2.57 Å. The Li(1)-O(22) bond length is 2.51 Å. The Li(1)-O(3) bond length is 2.14 Å. The Li(1)-O(7) bond length is 2.04 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 2.11 Å. The Li(2)-O(19) bond length is 2.25 Å. The Li(2)-O(3) bond length is 2.51 Å. The Li(2)-O(4) bond length is 2.28 Å. The Li(2)-O(8) bond length is 2.27 Å. The Li(2)-O(9) bond length is 2.16 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 2.34 Å. The Li(3)-O(17) bond length is 2.38 Å. The Li(3)-O(20) bond length is 2.48 Å. The Li(3)-O(5) bond length is 2.06 Å. The Li(3)-O(8) bond length is 2.22 Å. The Li(3)-O(9) bond length is 2.21 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(17), and one O(21) atom. The Li(4)-O(11) bond length is 2.22 Å. The Li(4)-O(16) bond length is 2.10 Å. The Li(4)-O(17) bond length is 2.39 Å. The Li(4)-O(21) bond length is 1.98 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(16), one O(20), one O(22), and one O(23) atom. The Li(5)-O(16) bond length is 2.38 Å. The Li(5)-O(20) bond length is 2.05 Å. The Li(5)-O(22) bond length is 2.29 Å. The Li(5)-O(23) bond length is 1.98 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(20), and one O(24) atom. The Li(6)-O(17) bond length is 2.08 Å. The Li(6)-O(18) bond length is 2.25 Å. The Li(6)-O(20) bond length is 2.41 Å. The Li(6)-O(24) bond length is 2.00 Å. Ti(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 TiO6 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 Ti(1)-O(11) bond length is 2.06 Å. The Ti(1)-O(13) bond length is 1.89 Å. The Ti(1)-O(15) bond length is 1.90 Å. The Ti(1)-O(18) bond length is 2.05 Å. The Ti(1)-O(22) bond length is 2.06 Å. The Ti(1)-O(6) bond length is 1.91 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 1.93 Å. The Fe(1)-O(12) bond length is 1.92 Å. The Fe(1)-O(14) bond length is 2.05 Å. The Fe(1)-O(19) bond length is 2.01 Å. The Fe(1)-O(3) bond length is 2.07 Å. The Fe(1)-O(7) bond length is 2.03 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 1.97 Å. The Fe(2)-O(2) bond length is 1.96 Å. The Fe(2)-O(4) bond length is 2.08 Å. The Fe(2)-O(5) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.08 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 distorted 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 2.17 Å. The Fe(3)-O(17) bond length is 2.18 Å. The Fe(3)-O(20) bond length is 2.18 Å. The Fe(3)-O(21) bond length is 2.05 Å. The Fe(3)-O(23) bond length is 2.04 Å. The Fe(3)-O(24) 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. The P(1)-O(24) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.58 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. The P(2)-O(13) bond length is 1.58 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 1.56 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. The P(3)-O(14) bond length is 1.55 Å. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(23) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.56 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 1.55 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-46°. The P(5)-O(12) bond length is 1.52 Å. The P(5)-O(17) bond length is 1.55 Å. The P(5)-O(18) bond length is 1.58 Å. The P(5)-O(4) bond length is 1.55 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 Ti(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  a cornercorner with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. 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 1.55 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 4-coordinate 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 bent 150 degrees geometry to one Ti(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 in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. 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 in a 4-coordinate geometry to one Li(1), one Li(4), one Ti(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(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 bent 150 degrees geometry to one Ti(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 Fe(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 Fe(3), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one Ti(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 Fe(1), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(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 Fe(3), and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Ti(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 Fe(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 Fe(3), and one P(1) atom.