Sr2IrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ir(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ir(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Ir(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Ni(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. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ir(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 three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to four equivalent Sr(2), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°.
Sr2IrNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ir(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. All Sr(1)-O(1) bond lengths are 2.82 Å. All Sr(1)-O(3) bond lengths are 2.82 Å. In the second Sr site, Sr(2) is bonded to four equivalent O(2) and eight equivalent O(3) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Ir(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. All Sr(2)-O(2) bond lengths are 2.82 Å. All Sr(2)-O(3) bond lengths are 2.81 Å. Ir(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Ni(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. The Ir(1)-O(1) bond length is 1.95 Å. The Ir(1)-O(2) bond length is 1.94 Å. All Ir(1)-O(3) bond lengths are 1.94 Å. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Ir(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. The Ni(1)-O(1) bond length is 2.02 Å. The Ni(1)-O(2) bond length is 2.05 Å. All Ni(1)-O(3) bond lengths are 2.04 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the second O site, O(2) is bonded to four equivalent Sr(2), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ir(1), and one Ni(1) atom to form a mixture of distorted corner, edge, and face-sharing OSr4NiIr octahedra. The corner-sharing octahedral tilt angles range from 0-60°.