SrZrO3 crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(2)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom.
SrZrO3 crystallizes in the cubic P2_13 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. There are three shorter (2.78 Å) and three longer (3.11 Å) Sr(1)-O(1) bond lengths. There are three shorter (2.96 Å) and three longer (3.04 Å) Sr(1)-O(2) bond lengths. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. All Sr(2)-O(2) bond lengths are 2.81 Å. There are three shorter (2.74 Å) and three longer (2.99 Å) Sr(2)-O(1) bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(2)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. All Zr(1)-O(1) bond lengths are 2.12 Å. All Zr(1)-O(2) bond lengths are 2.08 Å. In the second Zr site, Zr(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZrO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-9°. All Zr(2)-O(1) bond lengths are 2.11 Å. All Zr(2)-O(2) bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom.