Sr4Zn(IrO4)3 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(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. In the second Ir site, Ir(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form IrO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the third Ir site, Ir(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. Zn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ZnO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(3), and one Zn(1) atom. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner and edge-sharing OSr3Ir2 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ir(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(2), and one Zn(1) atom.
Sr4Zn(IrO4)3 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(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. The Sr(1)-O(1) bond length is 2.71 Å. The Sr(1)-O(3) bond length is 2.84 Å. The Sr(1)-O(5) bond length is 2.61 Å. The Sr(1)-O(6) bond length is 2.51 Å. There is one shorter (2.48 Å) and one longer (2.78 Å) Sr(1)-O(2) bond length. There is one shorter (2.50 Å) and one longer (2.72 Å) Sr(1)-O(4) bond length. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. The Sr(2)-O(2) bond length is 2.81 Å. The Sr(2)-O(4) bond length is 2.68 Å. The Sr(2)-O(5) bond length is 2.48 Å. The Sr(2)-O(6) bond length is 2.61 Å. There is one shorter (2.51 Å) and one longer (2.72 Å) Sr(2)-O(1) bond length. There is one shorter (2.49 Å) and one longer (2.79 Å) Sr(2)-O(3) bond length. There are three inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles range from 24-28°. Both Ir(1)-O(2) bond lengths are 2.07 Å. Both Ir(1)-O(3) bond lengths are 2.06 Å. Both Ir(1)-O(5) bond lengths are 2.04 Å. In the second Ir site, Ir(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form IrO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. Both Ir(2)-O(2) bond lengths are 2.05 Å. Both Ir(2)-O(3) bond lengths are 2.06 Å. Both Ir(2)-O(6) bond lengths are 1.95 Å. In the third Ir site, Ir(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form IrO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. Both Ir(3)-O(1) bond lengths are 1.97 Å. Both Ir(3)-O(4) bond lengths are 1.97 Å. Both Ir(3)-O(5) bond lengths are 2.03 Å. Zn(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form ZnO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-21°. Both Zn(1)-O(1) bond lengths are 2.09 Å. Both Zn(1)-O(4) bond lengths are 2.10 Å. Both Zn(1)-O(6) bond lengths are 2.09 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(3), and one Zn(1) atom. In the second O site, O(2) is bonded to one Sr(2), two equivalent Sr(1), one Ir(1), and one Ir(2) atom to form a mixture of distorted corner and edge-sharing OSr3Ir2 trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ir(1), and one Ir(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(2), two equivalent Sr(1), one Ir(3), and one Zn(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(1), and one Ir(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Ir(2), and one Zn(1) atom.