SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ca(1), and one Mn(1) atom to form distorted OSr4CaMn octahedra that share  a cornercorner with one O(2)SrCa4Mn octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Ca(1), and one Mn(1) atom to form distorted OSrCa4Mn octahedra that share  a cornercorner with one O(1)Sr4CaMn octahedra, corners with four equivalent O(2)SrCa4Mn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(3)Sr2Ca2Mn2 octahedra, corners with six equivalent O(1)Sr4CaMn octahedra, corners with six equivalent O(2)SrCa4Mn octahedra, edges with two equivalent O(3)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4CaMn octahedra, faces with two equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-56°.
SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. The Sr(1)-O(2) bond length is 2.40 Å. All Sr(1)-O(1) bond lengths are 2.69 Å. All Sr(1)-O(3) bond lengths are 2.66 Å. 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 2.40 Å. All Ca(1)-O(2) bond lengths are 2.70 Å. All Ca(1)-O(3) bond lengths are 2.54 Å. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. The Mn(1)-O(1) bond length is 2.01 Å. The Mn(1)-O(2) bond length is 1.93 Å. All Mn(1)-O(3) bond lengths are 1.90 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ca(1), and one Mn(1) atom to form distorted OSr4CaMn octahedra that share  a cornercorner with one O(2)SrCa4Mn octahedra, corners with four equivalent O(1)Sr4CaMn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(2) is bonded to one Sr(1), four equivalent Ca(1), and one Mn(1) atom to form distorted OSrCa4Mn octahedra that share  a cornercorner with one O(1)Sr4CaMn octahedra, corners with four equivalent O(2)SrCa4Mn octahedra, corners with twelve equivalent O(3)Sr2Ca2Mn2 octahedra, edges with four equivalent O(1)Sr4CaMn octahedra, edges with four equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(3)Sr2Ca2Mn2 octahedra, corners with six equivalent O(1)Sr4CaMn octahedra, corners with six equivalent O(2)SrCa4Mn octahedra, edges with two equivalent O(3)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4CaMn octahedra, faces with two equivalent O(2)SrCa4Mn octahedra, and faces with four equivalent O(3)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-56°.