Sr2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) 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 four equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Sr(1)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) and two equivalent Fe(1) atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Nb(1), and one Fe(1) atom.
Sr2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), and eight equivalent O(3) 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 four equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Both Sr(1)-O(1) bond lengths are 2.85 Å. Both Sr(1)-O(2) bond lengths are 2.85 Å. All Sr(1)-O(3) bond lengths are 2.85 Å. Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Nb(1)-O(2) bond lengths are 2.02 Å. All Nb(1)-O(3) bond lengths are 1.98 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(1) bond lengths are 2.02 Å. All Fe(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) and two equivalent Fe(1) atoms to form distorted corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(1), one Nb(1), and one Fe(1) atom.