SrTiO3(SrZrO3) crystallizes in the tetragonal P4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Zr(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(2), one Zr(1), and one Ti(1) atom.
SrTiO3(SrZrO3) crystallizes in the tetragonal P4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. All Sr(1)-O(1) bond lengths are 2.64 Å. All Sr(1)-O(3) bond lengths are 2.88 Å. In the second Sr site, Sr(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Sr(2)-O(1) bond lengths are 2.96 Å. All Sr(2)-O(2) bond lengths are 2.70 Å. All Sr(2)-O(4) bond lengths are 2.88 Å. Zr(1) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form distorted ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. The Zr(1)-O(3) bond length is 2.04 Å. The Zr(1)-O(4) bond length is 2.31 Å. All Zr(1)-O(2) bond lengths are 2.05 Å. Ti(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Ti(1)-O(3) bond length is 2.12 Å. The Ti(1)-O(4) bond length is 1.82 Å. All Ti(1)-O(1) bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(2) and two equivalent Zr(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(2), one Zr(1), and one Ti(1) atom.