CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) 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(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. 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(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(2), one La(3), and two equivalent Fe(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(2), one La(3), and two equivalent Fe(1) atoms.
CaLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Ca(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Ca(1)-O(5) bond length is 2.53 Å. The Ca(1)-O(6) bond length is 2.37 Å. Both Ca(1)-O(1) bond lengths are 2.69 Å. Both Ca(1)-O(2) bond lengths are 2.43 Å. Both Ca(1)-O(4) bond lengths are 2.83 Å. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The La(1)-O(5) bond length is 2.41 Å. The La(1)-O(6) bond length is 2.57 Å. Both La(1)-O(1) bond lengths are 2.44 Å. Both La(1)-O(2) bond lengths are 2.65 Å. Both La(1)-O(3) bond lengths are 2.81 Å. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The La(2)-O(7) bond length is 2.58 Å. The La(2)-O(8) bond length is 2.41 Å. Both La(2)-O(2) bond lengths are 2.80 Å. Both La(2)-O(3) bond lengths are 2.66 Å. Both La(2)-O(4) bond lengths are 2.44 Å. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The La(3)-O(7) bond length is 2.41 Å. The La(3)-O(8) bond length is 2.59 Å. Both La(3)-O(1) bond lengths are 2.76 Å. Both La(3)-O(3) bond lengths are 2.44 Å. Both La(3)-O(4) bond lengths are 2.62 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(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. The Fe(1)-O(1) bond length is 2.00 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.02 Å. The Fe(1)-O(6) bond length is 1.99 Å. The Fe(1)-O(8) bond length is 2.04 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(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. The Fe(2)-O(1) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 2.01 Å. The Fe(2)-O(3) bond length is 2.02 Å. The Fe(2)-O(4) bond length is 2.02 Å. The Fe(2)-O(5) bond length is 1.99 Å. The Fe(2)-O(7) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(2), one La(3), one Fe(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), and two equivalent Fe(1) atoms. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(2), one La(3), and two equivalent Fe(2) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(2), one La(3), and two equivalent Fe(1) atoms.