Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), 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(11), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(4), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-22°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(1), and one Fe(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) 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(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eighth O site, O(8) 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(4) atom. In the ninth O site, O(9) 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(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(2), and one Fe(3) atom.
Sr3Ca(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. The Sr(1)-O(10) bond length is 3.17 Å. The Sr(1)-O(11) bond length is 2.55 Å. The Sr(1)-O(12) bond length is 2.57 Å. The Sr(1)-O(5) bond length is 2.75 Å. The Sr(1)-O(6) bond length is 2.77 Å. The Sr(1)-O(7) bond length is 2.74 Å. The Sr(1)-O(8) bond length is 2.72 Å. The Sr(1)-O(9) bond length is 3.23 Å. There is one shorter (2.69 Å) and one longer (2.87 Å) Sr(1)-O(2) bond length. There is one shorter (2.58 Å) and one longer (2.95 Å) Sr(1)-O(4) bond length. In the second Sr site, Sr(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(3) atoms. The Sr(2)-O(10) bond length is 2.74 Å. The Sr(2)-O(11) bond length is 2.72 Å. The Sr(2)-O(12) bond length is 2.70 Å. The Sr(2)-O(5) bond length is 2.60 Å. The Sr(2)-O(6) bond length is 2.55 Å. The Sr(2)-O(7) bond length is 3.03 Å. The Sr(2)-O(8) bond length is 3.08 Å. The Sr(2)-O(9) bond length is 2.71 Å. There is one shorter (2.57 Å) and one longer (2.97 Å) Sr(2)-O(1) bond length. There is one shorter (2.72 Å) and one longer (2.86 Å) Sr(2)-O(3) bond length. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(4) atoms. The Sr(3)-O(10) bond length is 2.81 Å. The Sr(3)-O(11) bond length is 2.78 Å. The Sr(3)-O(12) bond length is 2.76 Å. The Sr(3)-O(5) bond length is 3.06 Å. The Sr(3)-O(6) bond length is 3.08 Å. The Sr(3)-O(7) bond length is 2.56 Å. The Sr(3)-O(8) bond length is 2.54 Å. The Sr(3)-O(9) bond length is 2.82 Å. There is one shorter (2.53 Å) and one longer (3.00 Å) Sr(3)-O(2) bond length. There is one shorter (2.67 Å) and one longer (2.87 Å) Sr(3)-O(4) bond length. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Ca(1)-O(1) bond length is 2.49 Å. The Ca(1)-O(10) bond length is 2.49 Å. The Ca(1)-O(3) bond length is 2.41 Å. The Ca(1)-O(5) bond length is 2.65 Å. The Ca(1)-O(6) bond length is 2.67 Å. The Ca(1)-O(7) bond length is 2.74 Å. The Ca(1)-O(8) bond length is 2.72 Å. The Ca(1)-O(9) bond length is 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. The Fe(1)-O(11) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.90 Å. The Fe(1)-O(6) bond length is 1.92 Å. The Fe(1)-O(8) bond length is 1.94 Å. The Fe(1)-O(9) bond length is 1.94 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(12), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-19°. The Fe(2)-O(1) bond length is 1.94 Å. The Fe(2)-O(10) bond length is 2.02 Å. The Fe(2)-O(12) bond length is 2.01 Å. The Fe(2)-O(4) bond length is 1.96 Å. The Fe(2)-O(5) bond length is 2.03 Å. The Fe(2)-O(7) bond length is 2.04 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. The Fe(3)-O(10) bond length is 1.93 Å. The Fe(3)-O(12) bond length is 1.91 Å. The Fe(3)-O(2) bond length is 2.11 Å. The Fe(3)-O(3) bond length is 2.07 Å. The Fe(3)-O(5) bond length is 1.91 Å. The Fe(3)-O(7) bond length is 1.91 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(4), one O(6), one O(8), and one O(9) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 11-22°. The Fe(4)-O(1) bond length is 2.00 Å. The Fe(4)-O(11) bond length is 2.02 Å. The Fe(4)-O(4) bond length is 2.02 Å. The Fe(4)-O(6) bond length is 2.03 Å. The Fe(4)-O(8) bond length is 2.04 Å. The Fe(4)-O(9) bond length is 2.02 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(2), and one Fe(4) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(1), and one Fe(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(2), one Ca(1), one Fe(1), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), one Fe(2), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the sixth O site, O(6) 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(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eighth O site, O(8) 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(4) atom. In the ninth O site, O(9) 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(4) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Ca(1), one Fe(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Fe(2), and one Fe(3) atom.