CaSc4(FeO3)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(7) atom to form distorted ScO6 octahedra that share  a cornercorner with one Sc(3)O6 pentagonal pyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. 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 to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form distorted ScO6 pentagonal pyramids that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-58°. 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 in a 4-coordinate geometry to one O(10), one O(12), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(2), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Sc(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Sc(3)O6 pentagonal pyramid,  an edgeedge with one Sc(1)O6 octahedra, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-67°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), one O(5), and one O(7) 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 FeO6 octahedra that share  a cornercorner with one Sc(3)O6 pentagonal pyramid, corners with four equivalent Fe(2)O5 trigonal bipyramids, edges with two equivalent Sc(1)O6 octahedra, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Sc(3), one Sc(4), 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(7)Sc2Fe2 tetrahedra, corners with three equivalent O(11)Sc3Fe2 trigonal bipyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(7)Sc2Fe2 tetrahedra, and edges with two equivalent O(4)Sc2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Sc(1), one Sc(2), 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 OSc2Fe2 tetrahedra that share corners with three equivalent O(7)Sc2Fe2 tetrahedra,  a cornercorner with one O(11)Sc3Fe2 trigonal bipyramid, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(11)Sc3Fe2 trigonal bipyramid, and edges with two equivalent O(2)Sc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ca(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ca(1), one Sc(3), one Sc(4), and one Fe(4) atom. In the seventh O site, O(7) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted OSc2Fe2 tetrahedra that share corners with three equivalent O(4)Sc2Fe2 tetrahedra,  a cornercorner with one O(2)Sc2Fe2 trigonal pyramid,  a cornercorner with one O(9)Sc2Fe2 trigonal pyramid,  an edgeedge with one O(11)Sc3Fe2 trigonal bipyramid, and  an edgeedge with one O(2)Sc2Fe2 trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Sc(3), one Sc(4), and one Fe(1) atom to form OCaSc2Fe tetrahedra that share corners with two equivalent O(11)Sc3Fe2 trigonal bipyramids and  an edgeedge with one O(9)Sc2Fe2 trigonal pyramid. 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 OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(4)Sc2Fe2 tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(8)CaSc2Fe tetrahedra, and edges with two equivalent O(11)Sc3Fe2 trigonal bipyramids. In the tenth O site, O(10) is bonded in a distorted pentagonal planar geometry to one Ca(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Sc(1), one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form distorted OSc3Fe2 trigonal bipyramids that share  a cornercorner with one O(4)Sc2Fe2 tetrahedra, corners with two equivalent O(8)CaSc2Fe tetrahedra, corners with three equivalent O(2)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(4)Sc2Fe2 tetrahedra,  an edgeedge with one O(7)Sc2Fe2 tetrahedra, and edges with two equivalent O(9)Sc2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom.
CaSc4(FeO3)4 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom. The Ca(1)-O(1) bond length is 2.52 Å. The Ca(1)-O(10) bond length is 2.55 Å. The Ca(1)-O(3) bond length is 2.24 Å. The Ca(1)-O(5) bond length is 2.36 Å. The Ca(1)-O(6) bond length is 2.33 Å. The Ca(1)-O(8) bond length is 2.17 Å. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(7) atom to form distorted ScO6 octahedra that share  a cornercorner with one Sc(3)O6 pentagonal pyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, edges with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Sc(1)-O(11) bond length is 2.60 Å. The Sc(1)-O(12) bond length is 2.11 Å. The Sc(1)-O(2) bond length is 2.17 Å. The Sc(1)-O(3) bond length is 1.99 Å. The Sc(1)-O(4) bond length is 2.17 Å. The Sc(1)-O(7) bond length is 2.04 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 2.18 Å. The Sc(2)-O(2) bond length is 2.19 Å. The Sc(2)-O(3) bond length is 2.37 Å. The Sc(2)-O(4) bond length is 2.21 Å. The Sc(2)-O(5) bond length is 2.08 Å. The Sc(2)-O(7) bond length is 2.10 Å. In the third Sc site, Sc(3) is bonded to one O(1), one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form distorted ScO6 pentagonal pyramids that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-58°. The Sc(3)-O(1) bond length is 2.08 Å. The Sc(3)-O(10) bond length is 2.13 Å. The Sc(3)-O(11) bond length is 2.18 Å. The Sc(3)-O(6) bond length is 2.29 Å. The Sc(3)-O(8) bond length is 2.12 Å. The Sc(3)-O(9) bond length is 2.20 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 2.26 Å. The Sc(4)-O(10) bond length is 2.17 Å. The Sc(4)-O(11) bond length is 2.15 Å. The Sc(4)-O(6) bond length is 2.21 Å. The Sc(4)-O(8) bond length is 2.10 Å. The Sc(4)-O(9) bond length is 2.14 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(5), and one O(8) atom. The Fe(1)-O(10) bond length is 2.20 Å. The Fe(1)-O(12) bond length is 2.13 Å. The Fe(1)-O(5) bond length is 2.00 Å. The Fe(1)-O(8) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(2), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Sc(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Sc(3)O6 pentagonal pyramid,  an edgeedge with one Sc(1)O6 octahedra, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 26-67°. The Fe(2)-O(1) bond length is 1.95 Å. The Fe(2)-O(11) bond length is 2.12 Å. The Fe(2)-O(2) bond length is 2.00 Å. The Fe(2)-O(4) bond length is 1.98 Å. The Fe(2)-O(9) bond length is 2.03 Å. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(3), one O(5), and one O(7) atom. The Fe(3)-O(10) bond length is 2.38 Å. The Fe(3)-O(12) bond length is 2.06 Å. The Fe(3)-O(3) bond length is 2.01 Å. The Fe(3)-O(5) bond length is 2.04 Å. The Fe(3)-O(7) bond length is 2.13 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  a cornercorner with one Sc(3)O6 pentagonal pyramid, corners with four equivalent Fe(2)O5 trigonal bipyramids, edges with two equivalent Sc(1)O6 octahedra, and  an edgeedge with one Sc(3)O6 pentagonal pyramid. The Fe(4)-O(11) bond length is 2.15 Å. The Fe(4)-O(2) bond length is 2.02 Å. The Fe(4)-O(4) bond length is 2.17 Å. The Fe(4)-O(6) bond length is 1.99 Å. The Fe(4)-O(7) bond length is 2.06 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 4-coordinate geometry to one Ca(1), one Sc(3), one Sc(4), 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(7)Sc2Fe2 tetrahedra, corners with three equivalent O(11)Sc3Fe2 trigonal bipyramids, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(7)Sc2Fe2 tetrahedra, and edges with two equivalent O(4)Sc2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Sc(1), one Sc(2), 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 OSc2Fe2 tetrahedra that share corners with three equivalent O(7)Sc2Fe2 tetrahedra,  a cornercorner with one O(11)Sc3Fe2 trigonal bipyramid, corners with two equivalent O(9)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(11)Sc3Fe2 trigonal bipyramid, and edges with two equivalent O(2)Sc2Fe2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ca(1), one Sc(2), one Fe(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Ca(1), one Sc(3), one Sc(4), and one Fe(4) atom. In the seventh O site, O(7) is bonded to one Sc(1), one Sc(2), one Fe(3), and one Fe(4) atom to form distorted OSc2Fe2 tetrahedra that share corners with three equivalent O(4)Sc2Fe2 tetrahedra,  a cornercorner with one O(2)Sc2Fe2 trigonal pyramid,  a cornercorner with one O(9)Sc2Fe2 trigonal pyramid,  an edgeedge with one O(11)Sc3Fe2 trigonal bipyramid, and  an edgeedge with one O(2)Sc2Fe2 trigonal pyramid. In the eighth O site, O(8) is bonded to one Ca(1), one Sc(3), one Sc(4), and one Fe(1) atom to form OCaSc2Fe tetrahedra that share corners with two equivalent O(11)Sc3Fe2 trigonal bipyramids and  an edgeedge with one O(9)Sc2Fe2 trigonal pyramid. 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 OSc2Fe2 trigonal pyramids that share  a cornercorner with one O(7)Sc2Fe2 tetrahedra, corners with two equivalent O(4)Sc2Fe2 tetrahedra, corners with two equivalent O(2)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(8)CaSc2Fe tetrahedra, and edges with two equivalent O(11)Sc3Fe2 trigonal bipyramids. In the tenth O site, O(10) is bonded in a distorted pentagonal planar geometry to one Ca(1), one Sc(3), one Sc(4), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded to one Sc(1), one Sc(3), one Sc(4), one Fe(2), and one Fe(4) atom to form distorted OSc3Fe2 trigonal bipyramids that share  a cornercorner with one O(4)Sc2Fe2 tetrahedra, corners with two equivalent O(8)CaSc2Fe tetrahedra, corners with three equivalent O(2)Sc2Fe2 trigonal pyramids,  an edgeedge with one O(4)Sc2Fe2 tetrahedra,  an edgeedge with one O(7)Sc2Fe2 tetrahedra, and edges with two equivalent O(9)Sc2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Sc(1), one Sc(2), one Fe(1), and one Fe(3) atom.