LiSc4(FeO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(3), one O(1), one O(3), one O(6), and one O(8) atom. There are four inequivalent Sc sites. In the first Sc site, Sc(1) 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 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(5), one O(6), one O(8), and one O(9) atom. In the fourth Sc site, Sc(4) 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. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one Li(1), one O(10), one O(3), one O(5), one O(7), and one O(8) atom. 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. 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 Sc(3), one Sc(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)LiSc2Fe tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(4)Sc2Fe2 trigonal pyramids. 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 OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)LiSc2Fe tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(2)Sc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(2), one Sc(3), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Sc(3), one Sc(4), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiSc2Fe tetrahedra. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the ninth O site, O(9) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share corners with three equivalent O(6)LiSc2Fe tetrahedra, corners with two equivalent O(10)Sc2Fe2 trigonal pyramids, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(11)Sc2Fe2 trigonal pyramids. 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 OSc2Fe2 trigonal pyramids that share corners with two equivalent O(6)LiSc2Fe tetrahedra, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(11)Sc2Fe2 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)LiSc2Fe tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(6)LiSc2Fe tetrahedra,  an edgeedge with one O(10)Sc2Fe2 trigonal pyramid, and edges with two equivalent O(9)Sc2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom.
LiSc4(FeO3)4 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one Fe(3), one O(1), one O(3), one O(6), and one O(8) atom. The Li(1)-Fe(3) bond length is 2.27 Å. The Li(1)-O(1) bond length is 1.87 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.85 Å. The Li(1)-O(8) bond length is 1.86 Å. There are four inequivalent Sc sites. In the first Sc site, Sc(1) 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(1)-O(12) bond length is 2.20 Å. The Sc(1)-O(2) bond length is 2.15 Å. The Sc(1)-O(3) bond length is 2.10 Å. The Sc(1)-O(4) bond length is 2.19 Å. The Sc(1)-O(5) bond length is 2.43 Å. The Sc(1)-O(7) bond length is 2.06 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 2.09 Å. The Sc(2)-O(2) bond length is 2.27 Å. The Sc(2)-O(3) bond length is 2.43 Å. The Sc(2)-O(4) bond length is 2.13 Å. The Sc(2)-O(5) bond length is 2.08 Å. The Sc(2)-O(7) bond length is 2.15 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(5), one O(6), one O(8), and one O(9) atom. The Sc(3)-O(1) bond length is 2.18 Å. The Sc(3)-O(10) bond length is 2.16 Å. The Sc(3)-O(11) bond length is 2.21 Å. The Sc(3)-O(5) bond length is 2.81 Å. The Sc(3)-O(6) bond length is 2.10 Å. The Sc(3)-O(8) bond length is 2.30 Å. The Sc(3)-O(9) bond length is 2.18 Å. In the fourth Sc site, Sc(4) 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(4)-O(1) bond length is 2.29 Å. The Sc(4)-O(10) bond length is 2.08 Å. The Sc(4)-O(11) bond length is 2.12 Å. The Sc(4)-O(6) bond length is 2.10 Å. The Sc(4)-O(8) bond length is 2.26 Å. The Sc(4)-O(9) bond length is 2.20 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Fe(1)-O(1) bond length is 2.26 Å. The Fe(1)-O(10) bond length is 2.05 Å. The Fe(1)-O(12) bond length is 2.09 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(5) bond length is 1.98 Å. The Fe(1)-O(8) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The Fe(2)-O(1) bond length is 2.15 Å. The Fe(2)-O(11) bond length is 2.01 Å. The Fe(2)-O(12) bond length is 2.36 Å. The Fe(2)-O(2) bond length is 1.98 Å. The Fe(2)-O(4) bond length is 2.03 Å. The Fe(2)-O(9) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one Li(1), one O(10), one O(3), one O(5), one O(7), and one O(8) atom. The Fe(3)-O(10) bond length is 1.98 Å. The Fe(3)-O(3) bond length is 2.15 Å. The Fe(3)-O(5) bond length is 2.00 Å. The Fe(3)-O(7) bond length is 2.04 Å. The Fe(3)-O(8) bond length is 2.29 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 corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 41-49°. The Fe(4)-O(11) bond length is 2.02 Å. The Fe(4)-O(2) bond length is 2.00 Å. The Fe(4)-O(4) bond length is 2.09 Å. The Fe(4)-O(6) bond length is 2.02 Å. The Fe(4)-O(7) bond length is 2.03 Å. The Fe(4)-O(9) bond length is 2.10 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 Sc(3), one Sc(4), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded to one Sc(1), one Sc(2), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)LiSc2Fe tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(4)Sc2Fe2 trigonal pyramids. 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 OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)LiSc2Fe tetrahedra, corners with two equivalent O(11)Sc2Fe2 trigonal pyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(2)Sc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sc(1), one Sc(2), one Sc(3), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Sc(3), one Sc(4), and one Fe(4) atom to form a mixture of distorted corner and edge-sharing OLiSc2Fe tetrahedra. In the seventh O site, O(7) is bonded in a see-saw-like geometry to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the ninth O site, O(9) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share corners with three equivalent O(6)LiSc2Fe tetrahedra, corners with two equivalent O(10)Sc2Fe2 trigonal pyramids, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids, and edges with two equivalent O(11)Sc2Fe2 trigonal pyramids. 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 OSc2Fe2 trigonal pyramids that share corners with two equivalent O(6)LiSc2Fe tetrahedra, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids, and  an edgeedge with one O(11)Sc2Fe2 trigonal pyramid. In the eleventh O site, O(11) is bonded to one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form distorted OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(6)LiSc2Fe tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids, corners with two equivalent O(4)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(6)LiSc2Fe tetrahedra,  an edgeedge with one O(10)Sc2Fe2 trigonal pyramid, and edges with two equivalent O(9)Sc2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(2) atom.