CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent La(1), and one Fe(1) atom to form distorted OCaLa4Fe octahedra that share  a cornercorner with one O(2)Ca4LaFe octahedra, corners with four equivalent O(1)CaLa4Fe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Ca(1), one La(1), and one Fe(1) atom to form distorted OCa4LaFe octahedra that share  a cornercorner with one O(1)CaLa4Fe octahedra, corners with four equivalent O(2)Ca4LaFe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Fe(1) atoms to form distorted OCa2La2Fe2 octahedra that share corners with two equivalent O(3)Ca2La2Fe2 octahedra, corners with six equivalent O(2)Ca4LaFe octahedra, corners with six equivalent O(1)CaLa4Fe octahedra, edges with two equivalent O(3)Ca2La2Fe2 octahedra, faces with two equivalent O(2)Ca4LaFe octahedra, faces with two equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 7-52°.
CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.27 Å. All Ca(1)-O(2) bond lengths are 2.79 Å. All Ca(1)-O(3) bond lengths are 2.63 Å. La(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. The La(1)-O(2) bond length is 2.28 Å. All La(1)-O(1) bond lengths are 2.79 Å. All La(1)-O(3) bond lengths are 2.61 Å. Fe(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. The Fe(1)-O(1) bond length is 2.23 Å. The Fe(1)-O(2) bond length is 2.02 Å. All Fe(1)-O(3) bond lengths are 1.96 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent La(1), and one Fe(1) atom to form distorted OCaLa4Fe octahedra that share  a cornercorner with one O(2)Ca4LaFe octahedra, corners with four equivalent O(1)CaLa4Fe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the second O site, O(2) is bonded to four equivalent Ca(1), one La(1), and one Fe(1) atom to form distorted OCa4LaFe octahedra that share  a cornercorner with one O(1)CaLa4Fe octahedra, corners with four equivalent O(2)Ca4LaFe octahedra, corners with twelve equivalent O(3)Ca2La2Fe2 octahedra, edges with four equivalent O(2)Ca4LaFe octahedra, edges with four equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-52°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Fe(1) atoms to form distorted OCa2La2Fe2 octahedra that share corners with two equivalent O(3)Ca2La2Fe2 octahedra, corners with six equivalent O(2)Ca4LaFe octahedra, corners with six equivalent O(1)CaLa4Fe octahedra, edges with two equivalent O(3)Ca2La2Fe2 octahedra, faces with two equivalent O(2)Ca4LaFe octahedra, faces with two equivalent O(1)CaLa4Fe octahedra, and faces with four equivalent O(3)Ca2La2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 7-52°.