Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(1)O12 cuboctahedra, corners with two equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. In the second Sr site, Sr(2) is bonded to one O(4), one O(5), two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent O(3), two equivalent O(5), and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(1)O12 cuboctahedra, corners with two equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)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 two equivalent O(5) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with four equivalent Sr(3)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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent 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. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(2), two equivalent Sr(3), one Zr(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms to form distorted corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(2), two equivalent Sr(3), and two equivalent Zr(1) atoms.
Sr4ZrTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(1)O12 cuboctahedra, corners with two equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Ti(2)O6 octahedra. Both Sr(1)-O(3) bond lengths are 2.74 Å. Both Sr(1)-O(4) bond lengths are 2.83 Å. All Sr(1)-O(1) bond lengths are 2.83 Å. In the second Sr site, Sr(2) is bonded to one O(4), one O(5), two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Sr(2)O12 cuboctahedra, corners with four equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. The Sr(2)-O(4) bond length is 2.69 Å. The Sr(2)-O(5) bond length is 2.97 Å. Both Sr(2)-O(3) bond lengths are 2.83 Å. All Sr(2)-O(1) bond lengths are 2.78 Å. All Sr(2)-O(2) bond lengths are 2.90 Å. In the third Sr site, Sr(3) is bonded to two equivalent O(3), two equivalent O(5), and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with two equivalent Sr(1)O12 cuboctahedra, corners with two equivalent Sr(3)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(3)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. Both Sr(3)-O(3) bond lengths are 2.93 Å. Both Sr(3)-O(5) bond lengths are 2.83 Å. All Sr(3)-O(2) bond lengths are 2.86 Å. Zr(1) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(2)O12 cuboctahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-O(5) bond lengths are 2.02 Å. All Zr(1)-O(2) bond lengths are 2.10 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(3)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Both Ti(1)-O(1) bond lengths are 1.99 Å. Both Ti(1)-O(2) bond lengths are 1.94 Å. Both Ti(1)-O(3) bond lengths are 2.02 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent 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. Both Ti(2)-O(4) bond lengths are 2.02 Å. All Ti(2)-O(1) bond lengths are 1.97 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(2), two equivalent Sr(3), one Zr(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(2) atoms to form distorted corner-sharing OSr4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(2), two equivalent Sr(3), and two equivalent Zr(1) atoms.