LaCaGaO4 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(2), four equivalent O(1), and four equivalent O(3) atoms. La(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. Ga(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Ga(1) atoms to form distorted OCa2La2Ga2 octahedra that share corners with two equivalent O(1)Ca2La2Ga2 octahedra, corners with six equivalent O(3)Ca4LaGa octahedra, corners with six equivalent O(2)CaLa4Ga octahedra, edges with two equivalent O(1)Ca2La2Ga2 octahedra, faces with two equivalent O(3)Ca4LaGa octahedra, faces with two equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the second O site, O(2) is bonded to one Ca(1), four equivalent La(1), and one Ga(1) atom to form distorted OCaLa4Ga octahedra that share  a cornercorner with one O(3)Ca4LaGa octahedra, corners with four equivalent O(2)CaLa4Ga octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ca(1), one La(1), and one Ga(1) atom to form distorted OCa4LaGa octahedra that share  a cornercorner with one O(2)CaLa4Ga octahedra, corners with four equivalent O(3)Ca4LaGa octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°.
LaCaGaO4 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(2), four equivalent O(1), and four equivalent O(3) atoms. The Ca(1)-O(2) bond length is 2.30 Å. All Ca(1)-O(1) bond lengths are 2.62 Å. All Ca(1)-O(3) bond lengths are 2.75 Å. La(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. The La(1)-O(3) bond length is 2.30 Å. All La(1)-O(1) bond lengths are 2.60 Å. All La(1)-O(2) bond lengths are 2.75 Å. Ga(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 8°. The Ga(1)-O(2) bond length is 2.24 Å. The Ga(1)-O(3) bond length is 1.99 Å. All Ga(1)-O(1) bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Ga(1) atoms to form distorted OCa2La2Ga2 octahedra that share corners with two equivalent O(1)Ca2La2Ga2 octahedra, corners with six equivalent O(3)Ca4LaGa octahedra, corners with six equivalent O(2)CaLa4Ga octahedra, edges with two equivalent O(1)Ca2La2Ga2 octahedra, faces with two equivalent O(3)Ca4LaGa octahedra, faces with two equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the second O site, O(2) is bonded to one Ca(1), four equivalent La(1), and one Ga(1) atom to form distorted OCaLa4Ga octahedra that share  a cornercorner with one O(3)Ca4LaGa octahedra, corners with four equivalent O(2)CaLa4Ga octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ca(1), one La(1), and one Ga(1) atom to form distorted OCa4LaGa octahedra that share  a cornercorner with one O(2)CaLa4Ga octahedra, corners with four equivalent O(3)Ca4LaGa octahedra, corners with twelve equivalent O(1)Ca2La2Ga2 octahedra, edges with four equivalent O(3)Ca4LaGa octahedra, edges with four equivalent O(2)CaLa4Ga octahedra, and faces with four equivalent O(1)Ca2La2Ga2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°.