SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Sr(2) and two equivalent Hf(1) atoms.
SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Both Sr(1)-O(1) bond lengths are 2.57 Å. There are two shorter (2.53 Å) and two longer (2.94 Å) Sr(1)-O(2) bond lengths. In the second Sr site, Sr(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Both Sr(2)-O(2) bond lengths are 2.82 Å. There are two shorter (2.71 Å) and two longer (3.08 Å) Sr(2)-O(1) bond lengths. All Sr(2)-O(3) bond lengths are 2.69 Å. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 15-24°. Both Hf(1)-O(1) bond lengths are 2.07 Å. Both Hf(1)-O(2) bond lengths are 2.07 Å. Both Hf(1)-O(3) bond lengths are 2.07 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Sr(2) and two equivalent Hf(1) atoms.