Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(2) atoms.
Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms. Both Sr(1)-O(1) bond lengths are 2.75 Å. Both Sr(1)-O(2) bond lengths are 2.72 Å. Both Sr(1)-O(3) bond lengths are 3.12 Å. Both Sr(1)-O(4) bond lengths are 2.57 Å. There is one shorter (2.69 Å) and one longer (2.81 Å) Sr(1)-O(6) bond length. There is one shorter (2.57 Å) and one longer (2.94 Å) Sr(1)-O(8) bond length. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. Both Sr(2)-O(1) bond lengths are 2.58 Å. Both Sr(2)-O(2) bond lengths are 2.99 Å. Both Sr(2)-O(3) bond lengths are 2.71 Å. Both Sr(2)-O(4) bond lengths are 2.71 Å. There is one shorter (2.56 Å) and one longer (2.95 Å) Sr(2)-O(5) bond length. There is one shorter (2.70 Å) and one longer (2.82 Å) Sr(2)-O(7) bond length. In the third Sr site, Sr(3) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. Both Sr(3)-O(1) bond lengths are 2.99 Å. Both Sr(3)-O(2) bond lengths are 2.56 Å. Both Sr(3)-O(3) bond lengths are 2.77 Å. Both Sr(3)-O(4) bond lengths are 2.75 Å. There is one shorter (2.56 Å) and one longer (2.95 Å) Sr(3)-O(6) bond length. There is one shorter (2.66 Å) and one longer (2.84 Å) Sr(3)-O(8) bond length. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(7), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ca(1)-O(5) bond length is 2.51 Å. The Ca(1)-O(7) bond length is 2.45 Å. Both Ca(1)-O(1) bond lengths are 2.66 Å. Both Ca(1)-O(2) bond lengths are 2.68 Å. Both Ca(1)-O(3) bond lengths are 2.50 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. The Fe(1)-O(1) bond length is 1.95 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.94 Å. The Fe(1)-O(6) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with two equivalent Sr(2)O12 cuboctahedra, and faces with two equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-18°. The Fe(2)-O(1) bond length is 1.96 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(3) bond length is 1.97 Å. The Fe(2)-O(4) bond length is 1.95 Å. The Fe(2)-O(5) bond length is 1.95 Å. The Fe(2)-O(8) bond length is 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Fe(2) atoms.