Sr4Hf3TiO12 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 9-26°. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. In the third Hf site, Hf(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Ti(1) 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(2)O6 octahedra and corners with four equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are six 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 Hf(3), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Hf(1), and one Hf(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), one Hf(1), and one Hf(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(3), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(1), and one Hf(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(2), and one Ti(1) atom.
Sr4Hf3TiO12 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Sr(1)-O(2) bond length is 3.20 Å. There is one shorter (2.67 Å) and one longer (2.77 Å) Sr(1)-O(1) bond length. There is one shorter (2.58 Å) and one longer (2.69 Å) Sr(1)-O(3) bond length. There is one shorter (2.93 Å) and one longer (3.05 Å) Sr(1)-O(4) bond length. There is one shorter (2.81 Å) and one longer (2.93 Å) Sr(1)-O(5) bond length. There is one shorter (2.71 Å) and one longer (3.03 Å) Sr(1)-O(6) bond length. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. The Sr(2)-O(3) bond length is 3.19 Å. There is one shorter (2.90 Å) and one longer (3.08 Å) Sr(2)-O(1) bond length. There is one shorter (2.59 Å) and one longer (2.68 Å) Sr(2)-O(2) bond length. There is one shorter (2.69 Å) and one longer (2.75 Å) Sr(2)-O(4) bond length. There is one shorter (2.70 Å) and one longer (3.04 Å) Sr(2)-O(5) bond length. There is one shorter (2.83 Å) and one longer (2.91 Å) Sr(2)-O(6) bond length. There are three inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 9-26°. Both Hf(1)-O(2) bond lengths are 2.08 Å. Both Hf(1)-O(3) bond lengths are 2.08 Å. Both Hf(1)-O(5) bond lengths are 2.07 Å. In the second Hf site, Hf(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form HfO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-26°. Both Hf(2)-O(2) bond lengths are 2.08 Å. Both Hf(2)-O(3) bond lengths are 2.08 Å. Both Hf(2)-O(6) bond lengths are 2.12 Å. In the third Hf site, Hf(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Both Hf(3)-O(1) bond lengths are 2.09 Å. Both Hf(3)-O(4) bond lengths are 2.09 Å. Both Hf(3)-O(5) bond lengths are 2.06 Å. Ti(1) 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(2)O6 octahedra and corners with four equivalent Hf(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. Both Ti(1)-O(1) bond lengths are 1.99 Å. Both Ti(1)-O(4) bond lengths are 1.99 Å. Both Ti(1)-O(6) bond lengths are 2.01 Å. There are six 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 Hf(3), and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Hf(1), and one Hf(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), one Hf(1), and one Hf(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(3), and one Ti(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(1), and one Hf(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Hf(2), and one Ti(1) atom.