Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Sr(1) and one Ir(1) atom to form OSr5Ir octahedra that share corners with five equivalent O(2)Sr5Ir octahedra, corners with twelve equivalent O(1)Sr4Ir2 octahedra, edges with eight equivalent O(2)Sr5Ir octahedra, and faces with four equivalent O(1)Sr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Ir(1) atoms to form OSr4Ir2 octahedra that share corners with two equivalent O(1)Sr4Ir2 octahedra, corners with twelve equivalent O(2)Sr5Ir octahedra, edges with two equivalent O(1)Sr4Ir2 octahedra, faces with four equivalent O(1)Sr4Ir2 octahedra, and faces with four equivalent O(2)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-56°.
Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. All Sr(1)-O(1) bond lengths are 2.69 Å. There is one shorter (2.42 Å) and four longer (2.78 Å) Sr(1)-O(2) bond lengths. Ir(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra are not tilted. Both Ir(1)-O(2) bond lengths are 2.06 Å. All Ir(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to five equivalent Sr(1) and one Ir(1) atom to form OSr5Ir octahedra that share corners with five equivalent O(2)Sr5Ir octahedra, corners with twelve equivalent O(1)Sr4Ir2 octahedra, edges with eight equivalent O(2)Sr5Ir octahedra, and faces with four equivalent O(1)Sr4Ir2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Ir(1) atoms to form OSr4Ir2 octahedra that share corners with two equivalent O(1)Sr4Ir2 octahedra, corners with twelve equivalent O(2)Sr5Ir octahedra, edges with two equivalent O(1)Sr4Ir2 octahedra, faces with four equivalent O(1)Sr4Ir2 octahedra, and faces with four equivalent O(2)Sr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-56°.