Sr4Zr3TiO12 is Orthorhombic Perovskite-derived structured and 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 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. In the third Zr site, Zr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(2), 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 Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom.
Sr4Zr3TiO12 is Orthorhombic Perovskite-derived structured and 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 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. The Sr(1)-O(1) bond length is 2.71 Å. The Sr(1)-O(2) bond length is 2.52 Å. The Sr(1)-O(4) bond length is 2.86 Å. The Sr(1)-O(6) bond length is 2.70 Å. There is one shorter (2.62 Å) and one longer (2.89 Å) Sr(1)-O(3) bond length. There is one shorter (2.56 Å) and one longer (2.96 Å) Sr(1)-O(5) bond length. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms. The Sr(2)-O(5) bond length is 2.87 Å. There is one shorter (2.57 Å) and one longer (3.24 Å) Sr(2)-O(1) bond length. There is one shorter (2.73 Å) and one longer (3.17 Å) Sr(2)-O(2) bond length. There is one shorter (2.71 Å) and one longer (3.26 Å) Sr(2)-O(3) bond length. There is one shorter (2.54 Å) and one longer (2.98 Å) Sr(2)-O(4) bond length. There is one shorter (2.59 Å) and one longer (2.91 Å) Sr(2)-O(6) bond length. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. Both Zr(1)-O(2) bond lengths are 2.11 Å. Both Zr(1)-O(4) bond lengths are 2.11 Å. Both Zr(1)-O(5) bond lengths are 2.11 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. Both Zr(2)-O(1) bond lengths are 2.17 Å. Both Zr(2)-O(4) bond lengths are 2.10 Å. Both Zr(2)-O(5) bond lengths are 2.10 Å. In the third Zr site, Zr(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-24°. Both Zr(3)-O(2) bond lengths are 2.09 Å. Both Zr(3)-O(3) bond lengths are 2.14 Å. Both Zr(3)-O(6) bond lengths are 2.14 Å. Ti(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. Both Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(3) bond lengths are 2.02 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 4-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(2), 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 Zr(1), and one Zr(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(1), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Zr(1), and one Zr(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Zr(3), and one Ti(1) atom.