Li6Cr3Ni(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 Cr(1)O6 octahedra, and  a faceface with one Ni(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 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(18) atom. There are three inequivalent Cr sites. In the first Cr site, Cr(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 CrO6 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 Cr site, Cr(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 CrO6 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 Cr site, Cr(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 CrO6 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,  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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. 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 Li(1)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-50°. 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(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 Cr(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 Cr(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 Cr(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 Cr(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 Cr(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 Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(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 square pyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(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 rectangular see-saw-like geometry to one Li(3), one Li(4), one Cr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one Cr(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 OLi3NiP square pyramids that share  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a faceface with one O(11)Li3NiP square pyramid, and  a faceface with one O(22)Li3NiP square pyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(6) atom. In the twentieth O site, O(20) is bonded to one Li(3), one Li(5), one Cr(3), and one P(6) atom to form a mixture of distorted corner and edge-sharing OLi2CrP trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Cr(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 OLi3NiP square pyramids that share  an edgeedge with one O(20)Li2CrP trigonal pyramid,  a faceface with one O(11)Li3NiP square pyramid, and  a faceface with one O(18)Li3NiP square pyramid. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(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 Cr(3) and one P(1) atom.
Li6Cr3Ni(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 Cr(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The Li(1)-O(11) bond length is 2.21 Å. The Li(1)-O(14) bond length is 2.22 Å. The Li(1)-O(18) bond length is 2.36 Å. The Li(1)-O(22) bond length is 2.20 Å. The Li(1)-O(3) bond length is 2.27 Å. The Li(1)-O(7) bond length is 2.09 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 2.19 Å. The Li(2)-O(3) bond length is 2.38 Å. The Li(2)-O(4) bond length is 2.25 Å. The Li(2)-O(8) bond length is 2.51 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 2.26 Å. The Li(3)-O(17) bond length is 2.27 Å. The Li(3)-O(20) bond length is 2.39 Å. The Li(3)-O(5) bond length is 2.13 Å. The Li(3)-O(8) bond length is 2.22 Å. The Li(3)-O(9) bond length is 2.20 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 2.17 Å. The Li(4)-O(16) bond length is 2.16 Å. The Li(4)-O(21) bond length is 2.58 Å. The Li(4)-O(22) bond length is 2.21 Å. The Li(4)-O(6) bond length is 2.04 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 2.04 Å. The Li(5)-O(18) bond length is 2.20 Å. The Li(5)-O(20) bond length is 2.16 Å. The Li(5)-O(22) bond length is 2.14 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 2.23 Å. The Li(6)-O(15) bond length is 2.02 Å. The Li(6)-O(17) bond length is 2.17 Å. The Li(6)-O(18) bond length is 2.13 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(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 CrO6 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 Cr(1)-O(10) bond length is 1.95 Å. The Cr(1)-O(12) bond length is 1.96 Å. The Cr(1)-O(14) bond length is 2.00 Å. The Cr(1)-O(19) bond length is 2.01 Å. The Cr(1)-O(3) bond length is 2.01 Å. The Cr(1)-O(7) bond length is 1.99 Å. In the second Cr site, Cr(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 CrO6 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 Cr(2)-O(1) bond length is 1.92 Å. The Cr(2)-O(2) bond length is 1.89 Å. The Cr(2)-O(4) bond length is 1.96 Å. The Cr(2)-O(5) bond length is 1.92 Å. The Cr(2)-O(8) bond length is 1.97 Å. The Cr(2)-O(9) bond length is 1.98 Å. In the third Cr site, Cr(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 CrO6 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 Cr(3)-O(16) bond length is 2.04 Å. The Cr(3)-O(17) bond length is 2.05 Å. The Cr(3)-O(20) bond length is 2.04 Å. The Cr(3)-O(21) bond length is 1.99 Å. The Cr(3)-O(23) bond length is 1.96 Å. The Cr(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,  a cornercorner with one P(6)O4 tetrahedra, and  a faceface with one Li(1)O6 octahedra. The Ni(1)-O(11) bond length is 2.15 Å. The Ni(1)-O(13) bond length is 2.01 Å. The Ni(1)-O(15) bond length is 2.00 Å. The Ni(1)-O(18) bond length is 2.13 Å. The Ni(1)-O(22) bond length is 2.12 Å. The Ni(1)-O(6) bond length is 2.02 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. The P(1)-O(24) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.57 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-44°. The P(2)-O(13) bond length is 1.53 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 1.58 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. The P(3)-O(14) bond length is 1.56 Å. The P(3)-O(15) bond length is 1.52 Å. The P(3)-O(23) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.58 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-50°. The P(4)-O(10) bond length is 1.52 Å. The P(4)-O(11) bond length is 1.55 Å. The P(4)-O(16) bond length is 1.57 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. The P(5)-O(12) bond length is 1.51 Å. The P(5)-O(17) bond length is 1.57 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 Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-47°. The P(6)-O(1) bond length is 1.52 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 Cr(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(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 Cr(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 Cr(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 Cr(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 Cr(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 Cr(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 Cr(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(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 square pyramids. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cr(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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Cr(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 rectangular see-saw-like geometry to one Li(3), one Li(4), one Cr(3), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(6), one Cr(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 OLi3NiP square pyramids that share  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a faceface with one O(11)Li3NiP square pyramid, and  a faceface with one O(22)Li3NiP square pyramid. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(6) atom. In the twentieth O site, O(20) is bonded to one Li(3), one Li(5), one Cr(3), and one P(6) atom to form a mixture of distorted corner and edge-sharing OLi2CrP trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Cr(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 OLi3NiP square pyramids that share  an edgeedge with one O(20)Li2CrP trigonal pyramid,  a faceface with one O(11)Li3NiP square pyramid, and  a faceface with one O(18)Li3NiP square pyramid. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(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 Cr(3) and one P(1) atom.