Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) 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, corners with eight equivalent Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with five equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. Zr(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Sr(2) and two equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(2), one Ti(1), and one Ti(2) atom.
Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) 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, corners with eight equivalent Sr(1)O12 cuboctahedra,  a faceface with one Sr(2)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Zr(1)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.97 Å. All Sr(1)-O(2) bond lengths are 2.76 Å. All Sr(1)-O(4) bond lengths are 2.85 Å. In the second Sr site, Sr(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra,  a faceface with one Sr(1)O12 cuboctahedra, faces with five equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. All Sr(2)-O(2) bond lengths are 2.82 Å. All Sr(2)-O(3) bond lengths are 2.80 Å. All Sr(2)-O(5) bond lengths are 2.85 Å. Zr(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-O(4) bond lengths are 2.15 Å. All Zr(1)-O(1) bond lengths are 2.01 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. The Ti(1)-O(4) bond length is 1.92 Å. The Ti(1)-O(5) bond length is 1.97 Å. All Ti(1)-O(2) bond lengths are 2.01 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ti(2)-O(5) bond lengths are 1.96 Å. All Ti(2)-O(3) bond lengths are 2.01 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to four equivalent Sr(2) and two equivalent Ti(2) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Zr(1), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(2), one Ti(1), and one Ti(2) atom.