LiSc4(FeO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(12), one O(2), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-75°. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(6), one O(8), and one O(9) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with four equivalent Fe(3)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(4), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sc(3), one Sc(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Sc(1), one Sc(2), one Sc(4), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form distorted edge-sharing OSc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OSc2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Sc(3), one Sc(4), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded to one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OSc2Fe2 trigonal pyramids. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom. In the tenth O site, O(10) is bonded to one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OSc2Fe2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Sc(1), one Sc(2), and one Fe(1) atom.
LiSc4(FeO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(12), one O(2), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-75°. The Li(1)-O(12) bond length is 1.75 Å. The Li(1)-O(2) bond length is 1.88 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(7) bond length is 1.84 Å. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Sc(1)-O(11) bond length is 2.78 Å. The Sc(1)-O(12) bond length is 2.04 Å. The Sc(1)-O(2) bond length is 2.21 Å. The Sc(1)-O(3) bond length is 2.28 Å. The Sc(1)-O(4) bond length is 2.15 Å. The Sc(1)-O(5) bond length is 2.15 Å. The Sc(1)-O(7) bond length is 2.28 Å. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Sc(2)-O(12) bond length is 2.06 Å. The Sc(2)-O(2) bond length is 2.38 Å. The Sc(2)-O(3) bond length is 2.24 Å. The Sc(2)-O(4) bond length is 2.08 Å. The Sc(2)-O(5) bond length is 2.17 Å. The Sc(2)-O(7) bond length is 2.26 Å. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom. The Sc(3)-O(1) bond length is 2.06 Å. The Sc(3)-O(10) bond length is 2.25 Å. The Sc(3)-O(11) bond length is 2.35 Å. The Sc(3)-O(6) bond length is 2.21 Å. The Sc(3)-O(8) bond length is 2.17 Å. The Sc(3)-O(9) bond length is 2.10 Å. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(6), one O(8), and one O(9) atom. The Sc(4)-O(1) bond length is 2.19 Å. The Sc(4)-O(10) bond length is 2.12 Å. The Sc(4)-O(11) bond length is 2.07 Å. The Sc(4)-O(2) bond length is 2.76 Å. The Sc(4)-O(6) bond length is 2.06 Å. The Sc(4)-O(8) bond length is 2.34 Å. The Sc(4)-O(9) bond length is 2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with four equivalent Fe(3)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. The Fe(1)-O(1) bond length is 1.98 Å. The Fe(1)-O(10) bond length is 2.04 Å. The Fe(1)-O(12) bond length is 2.11 Å. The Fe(1)-O(3) bond length is 2.16 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(8) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(4), and one O(9) atom. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(11) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 2.21 Å. The Fe(2)-O(4) bond length is 2.02 Å. The Fe(2)-O(9) bond length is 2.01 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-51°. The Fe(3)-O(10) bond length is 2.04 Å. The Fe(3)-O(3) bond length is 2.07 Å. The Fe(3)-O(5) bond length is 2.05 Å. The Fe(3)-O(6) bond length is 2.17 Å. The Fe(3)-O(7) bond length is 2.15 Å. The Fe(3)-O(8) bond length is 2.01 Å. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. The Fe(4)-O(11) bond length is 1.96 Å. The Fe(4)-O(2) bond length is 1.98 Å. The Fe(4)-O(4) bond length is 2.07 Å. The Fe(4)-O(6) bond length is 2.18 Å. The Fe(4)-O(7) bond length is 2.18 Å. The Fe(4)-O(9) bond length is 2.00 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Sc(3), one Sc(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Sc(1), one Sc(2), one Sc(4), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form distorted edge-sharing OSc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OSc2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Sc(3), one Sc(4), one Fe(3), and one Fe(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(1), one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded to one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OSc2Fe2 trigonal pyramids. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom. In the tenth O site, O(10) is bonded to one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OSc2Fe2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), one Sc(1), one Sc(2), and one Fe(1) atom.