Li6Fe3Ni(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(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. 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 distorted 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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. 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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. 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 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 Ni(1)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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear 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 distorted T-shaped 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 Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(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 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 to one Li(1), one Li(4), one Li(6), one Ni(1), and one P(4) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. 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 Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted 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 Ni(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 in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Fe(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 face-sharing OLi3NiP trigonal bipyramids. 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 distorted rectangular see-saw-like 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 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 Ni(1), and one P(6) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twenty-third O site, O(23) is bonded in a 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 bent 150 degrees geometry to one Fe(3) and one P(1) atom.
Li6Fe3Ni(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 2.27 Å. The Li(1)-O(14) bond length is 2.28 Å. The Li(1)-O(18) bond length is 2.43 Å. The Li(1)-O(22) bond length is 2.31 Å. The Li(1)-O(3) bond length is 2.27 Å. The Li(1)-O(7) bond length is 2.12 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 2.23 Å. The Li(2)-O(3) bond length is 2.38 Å. The Li(2)-O(4) bond length is 2.27 Å. The Li(2)-O(8) bond length is 2.50 Å. The Li(2)-O(9) bond length is 2.10 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 2.32 Å. The Li(3)-O(17) bond length is 2.35 Å. The Li(3)-O(20) bond length is 2.46 Å. The Li(3)-O(5) bond length is 2.10 Å. The Li(3)-O(8) bond length is 2.25 Å. The Li(3)-O(9) bond length is 2.23 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(16), one O(22), and one O(6) atom. The Li(4)-O(11) bond length is 2.13 Å. The Li(4)-O(16) bond length is 2.16 Å. The Li(4)-O(22) bond length is 2.30 Å. The Li(4)-O(6) bond length is 2.07 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 2.12 Å. The Li(5)-O(18) bond length is 2.32 Å. The Li(5)-O(20) bond length is 2.14 Å. The Li(5)-O(22) bond length is 2.12 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 2.34 Å. The Li(6)-O(15) bond length is 2.06 Å. The Li(6)-O(17) bond length is 2.16 Å. The Li(6)-O(18) bond length is 2.11 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 1.95 Å. The Fe(1)-O(12) bond length is 1.95 Å. The Fe(1)-O(14) bond length is 2.07 Å. The Fe(1)-O(19) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.05 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 1.93 Å. The Fe(2)-O(2) bond length is 1.93 Å. The Fe(2)-O(4) bond length is 2.01 Å. The Fe(2)-O(5) bond length is 2.04 Å. The Fe(2)-O(8) bond length is 2.06 Å. The Fe(2)-O(9) bond length is 2.06 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 1.98 Å. The Fe(3)-O(23) bond length is 1.96 Å. The Fe(3)-O(24) bond length is 1.97 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 distorted 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 2.10 Å. The Ni(1)-O(13) bond length is 2.02 Å. The Ni(1)-O(15) bond length is 2.01 Å. The Ni(1)-O(18) bond length is 2.10 Å. The Ni(1)-O(22) bond length is 2.12 Å. The Ni(1)-O(6) bond length is 2.03 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-45°. 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 1.55 Å. The P(1)-O(6) bond length is 1.54 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. The P(2)-O(13) bond length is 1.54 Å. The P(2)-O(21) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-47°. The P(3)-O(14) bond length is 1.57 Å. The P(3)-O(15) bond length is 1.52 Å. The P(3)-O(23) bond length is 1.54 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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. 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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. 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 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-46°. The P(6)-O(1) bond length is 1.53 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 linear 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 distorted T-shaped 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 Ni(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(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 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 to one Li(1), one Li(4), one Li(6), one Ni(1), and one P(4) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. 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 Ni(1), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted 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 Ni(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 in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Fe(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 face-sharing OLi3NiP trigonal bipyramids. 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 distorted rectangular see-saw-like 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 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 Ni(1), and one P(6) atom to form distorted face-sharing OLi3NiP trigonal bipyramids. In the twenty-third O site, O(23) is bonded in a 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 bent 150 degrees geometry to one Fe(3) and one P(1) atom.