CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic C222_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. In the third Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. In the third La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), 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 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three Ca(1,1); two equivalent La(1); and one Fe(1) atom to form distorted OCa3La2Fe octahedra that share  a cornercorner with one O(2)Ca2La3Fe octahedra, corners with four equivalent O(1)Ca3La2Fe octahedra, edges with two equivalent O(1)Ca3La2Fe octahedra, and edges with six equivalent O(2)Ca2La3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to two equivalent Ca(1); three La(1,1); and one Fe(1) atom to form distorted OCa2La3Fe octahedra that share  a cornercorner with one O(1)Ca3La2Fe octahedra, corners with four equivalent O(2)Ca2La3Fe octahedra, edges with two equivalent O(2)Ca2La3Fe octahedra, and edges with six equivalent O(1)Ca3La2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ca(1,1); two La(1,1); and two equivalent Fe(1) atoms.
CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic C222_1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Both Ca(1)-O(2) bond lengths are 2.78 Å. There is one shorter (2.28 Å) and two longer (2.77 Å) Ca(1)-O(1) bond lengths. There are two shorter (2.45 Å) and two longer (2.87 Å) Ca(1)-O(3) bond lengths. In the second Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Both Ca(1)-O(2) bond lengths are 2.78 Å. There is one shorter (2.28 Å) and two longer (2.77 Å) Ca(1)-O(1) bond lengths. There are two shorter (2.45 Å) and two longer (2.87 Å) Ca(1)-O(3) bond lengths. In the third Ca site, Ca(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Both Ca(1)-O(2) bond lengths are 2.78 Å. There is one shorter (2.28 Å) and two longer (2.77 Å) Ca(1)-O(1) bond lengths. There are two shorter (2.45 Å) and two longer (2.87 Å) Ca(1)-O(3) bond lengths. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both La(1)-O(1) bond lengths are 2.78 Å. There is one shorter (2.31 Å) and two longer (2.78 Å) La(1)-O(2) bond lengths. There are two shorter (2.47 Å) and two longer (2.79 Å) La(1)-O(3) bond lengths. In the second La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both La(1)-O(1) bond lengths are 2.78 Å. There is one shorter (2.31 Å) and two longer (2.78 Å) La(1)-O(2) bond lengths. There are two shorter (2.47 Å) and two longer (2.79 Å) La(1)-O(3) bond lengths. In the third La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both La(1)-O(1) bond lengths are 2.78 Å. There is one shorter (2.31 Å) and two longer (2.78 Å) La(1)-O(2) bond lengths. There are two shorter (2.47 Å) and two longer (2.79 Å) La(1)-O(3) bond lengths. 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 15°. The Fe(1)-O(1) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 2.19 Å. There are two shorter (1.96 Å) and two longer (1.97 Å) Fe(1)-O(3) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to three Ca(1,1); two equivalent La(1); and one Fe(1) atom to form distorted OCa3La2Fe octahedra that share  a cornercorner with one O(2)Ca2La3Fe octahedra, corners with four equivalent O(1)Ca3La2Fe octahedra, edges with two equivalent O(1)Ca3La2Fe octahedra, and edges with six equivalent O(2)Ca2La3Fe octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to two equivalent Ca(1); three La(1,1); and one Fe(1) atom to form distorted OCa2La3Fe octahedra that share  a cornercorner with one O(1)Ca3La2Fe octahedra, corners with four equivalent O(2)Ca2La3Fe octahedra, edges with two equivalent O(2)Ca2La3Fe octahedra, and edges with six equivalent O(1)Ca3La2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the third O site, O(3) is bonded in a 6-coordinate geometry to two Ca(1,1); two La(1,1); and two equivalent Fe(1) atoms.