Li(Fe2O3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(5), one O(1), one O(7), one O(8), and one O(9) atom. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(5), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-71°. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(7) atom to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(8), and one O(9) atom. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one Li(1), one O(1), one O(11), one O(5), one O(8), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(6), one O(7), and one O(8) atom. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the eighth Fe site, Fe(8) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(5), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(6), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom. In the tenth O site, O(10) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom.
Li(Fe2O3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(5), one O(1), one O(7), one O(8), and one O(9) atom. The Li(1)-Fe(5) bond length is 2.16 Å. The Li(1)-O(1) bond length is 1.87 Å. The Li(1)-O(7) bond length is 1.84 Å. The Li(1)-O(8) bond length is 1.78 Å. The Li(1)-O(9) bond length is 1.88 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(5), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-71°. The Fe(1)-O(1) bond length is 2.18 Å. The Fe(1)-O(11) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 2.11 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(9) bond length is 2.15 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form a mixture of distorted corner and face-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. The Fe(2)-O(10) bond length is 2.09 Å. The Fe(2)-O(12) bond length is 2.03 Å. The Fe(2)-O(2) bond length is 2.28 Å. The Fe(2)-O(3) bond length is 2.15 Å. The Fe(2)-O(4) bond length is 2.04 Å. The Fe(2)-O(6) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(7) atom to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. The Fe(3)-O(1) bond length is 2.04 Å. The Fe(3)-O(10) bond length is 2.10 Å. The Fe(3)-O(12) bond length is 2.08 Å. The Fe(3)-O(2) bond length is 2.11 Å. The Fe(3)-O(3) bond length is 2.17 Å. The Fe(3)-O(7) bond length is 1.97 Å. In the fourth Fe site, Fe(4) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(2), one O(4), one O(8), and one O(9) atom. The Fe(4)-O(1) bond length is 2.14 Å. The Fe(4)-O(11) bond length is 1.96 Å. The Fe(4)-O(2) bond length is 2.16 Å. The Fe(4)-O(4) bond length is 2.33 Å. The Fe(4)-O(8) bond length is 1.99 Å. The Fe(4)-O(9) bond length is 2.14 Å. In the fifth Fe site, Fe(5) is bonded in a 6-coordinate geometry to one Li(1), one O(1), one O(11), one O(5), one O(8), and one O(9) atom. The Fe(5)-O(1) bond length is 2.23 Å. The Fe(5)-O(11) bond length is 2.06 Å. The Fe(5)-O(5) bond length is 2.08 Å. The Fe(5)-O(8) bond length is 2.01 Å. The Fe(5)-O(9) bond length is 2.17 Å. In the sixth Fe site, Fe(6) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(6), one O(7), and one O(8) atom. The Fe(6)-O(10) bond length is 1.95 Å. The Fe(6)-O(12) bond length is 2.10 Å. The Fe(6)-O(2) bond length is 1.97 Å. The Fe(6)-O(6) bond length is 2.05 Å. The Fe(6)-O(7) bond length is 2.16 Å. The Fe(6)-O(8) bond length is 2.10 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(12), one O(3), one O(5), one O(6), and one O(7) atom to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-71°. The Fe(7)-O(10) bond length is 2.02 Å. The Fe(7)-O(12) bond length is 2.13 Å. The Fe(7)-O(3) bond length is 2.01 Å. The Fe(7)-O(5) bond length is 2.05 Å. The Fe(7)-O(6) bond length is 2.17 Å. The Fe(7)-O(7) bond length is 2.08 Å. In the eighth Fe site, Fe(8) is bonded in a 6-coordinate geometry to one O(11), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. The Fe(8)-O(11) bond length is 2.09 Å. The Fe(8)-O(4) bond length is 2.01 Å. The Fe(8)-O(5) bond length is 2.13 Å. The Fe(8)-O(6) bond length is 1.98 Å. The Fe(8)-O(8) bond length is 2.44 Å. The Fe(8)-O(9) bond length is 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(3), one Fe(4), and one Fe(5) atom. In the second O site, O(2) is bonded to one Fe(2), one Fe(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the third O site, O(3) is bonded to one Fe(1), one Fe(2), one Fe(3), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the fourth O site, O(4) is bonded to one Fe(1), one Fe(2), one Fe(4), and one Fe(8) atom to form distorted corner-sharing OFe4 tetrahedra. In the fifth O site, O(5) is bonded to one Fe(1), one Fe(5), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the sixth O site, O(6) is bonded to one Fe(2), one Fe(6), one Fe(7), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(6), and one Fe(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(1), one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom. In the tenth O site, O(10) is bonded to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Fe(1), one Fe(4), one Fe(5), and one Fe(8) atom to form a mixture of distorted corner and edge-sharing OFe4 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Fe(6), and one Fe(7) atom.