Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent O(2) and five equivalent O(1) atoms. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Ir(1) atom to form a mixture of corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-5°.
Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent O(2) and five equivalent O(1) atoms. Both Sr(1)-O(2) bond lengths are 2.44 Å. There is one shorter (2.48 Å) and four longer (2.74 Å) Sr(1)-O(1) bond lengths. Ir(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 26°. Both Ir(1)-O(1) bond lengths are 2.07 Å. All Ir(1)-O(2) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1) and two equivalent Ir(1) atoms. In the second O site, O(1) is bonded to five equivalent Sr(1) and one Ir(1) atom to form a mixture of corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedral tilt angles range from 0-5°.