Sr4HfTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. Sr(1) is bonded to one O(6), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Hf(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. Hf(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)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(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with eight equivalent Sr(1)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(1), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Hf(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Hf(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to four equivalent Sr(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms.
Sr4HfTi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. Sr(1) is bonded to one O(6), one O(7), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Hf(1)O6 octahedra, faces with two equivalent Ti(2)O6 octahedra, and faces with four equivalent Ti(1)O6 octahedra. The Sr(1)-O(6) bond length is 2.82 Å. The Sr(1)-O(7) bond length is 2.90 Å. Both Sr(1)-O(1) bond lengths are 2.79 Å. Both Sr(1)-O(2) bond lengths are 2.87 Å. Both Sr(1)-O(3) bond lengths are 2.79 Å. Both Sr(1)-O(4) bond lengths are 2.87 Å. There is one shorter (2.71 Å) and one longer (2.86 Å) Sr(1)-O(5) bond length. Hf(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(7) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Hf(1)-O(2) bond lengths are 2.07 Å. Both Hf(1)-O(4) bond lengths are 2.06 Å. Both Hf(1)-O(7) bond lengths are 2.00 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Hf(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Ti(1)-O(1) bond length is 1.98 Å. The Ti(1)-O(2) bond length is 1.92 Å. Both Ti(1)-O(3) bond lengths are 2.00 Å. Both Ti(1)-O(5) bond lengths are 2.00 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Ti(2)-O(1) bond lengths are 2.00 Å. Both Ti(2)-O(4) bond lengths are 1.93 Å. Both Ti(2)-O(6) bond lengths are 2.00 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Hf(1), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Sr(1), one Hf(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to four equivalent Sr(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Hf(1) atoms.