Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(7), and four equivalent O(1) 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 Ti(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(1) 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 Ti(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(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. Fe(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(2) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°.
Sr2TiFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent O(2), two equivalent O(4), two equivalent O(5), two equivalent O(7), and four equivalent O(1) 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 Ti(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Both Sr(1)-O(2) bond lengths are 2.81 Å. Both Sr(1)-O(4) bond lengths are 2.81 Å. Both Sr(1)-O(5) bond lengths are 2.75 Å. Both Sr(1)-O(7) bond lengths are 2.75 Å. All Sr(1)-O(1) bond lengths are 2.79 Å. In the second Sr site, Sr(2) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(6), two equivalent O(7), and four equivalent O(1) 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 Ti(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Both Sr(2)-O(3) bond lengths are 2.81 Å. Both Sr(2)-O(4) bond lengths are 2.81 Å. Both Sr(2)-O(6) bond lengths are 2.75 Å. Both Sr(2)-O(7) bond lengths are 2.75 Å. All Sr(2)-O(1) bond lengths are 2.78 Å. Ti(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Ti(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 Ti(1)-O(2) bond length is 1.97 Å. The Ti(1)-O(3) bond length is 1.97 Å. Both Ti(1)-O(1) bond lengths are 1.96 Å. Both Ti(1)-O(4) bond lengths are 1.97 Å. Fe(1) is bonded to one O(5), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. The Fe(1)-O(5) bond length is 1.96 Å. The Fe(1)-O(6) bond length is 1.98 Å. Both Fe(1)-O(1) bond lengths are 1.96 Å. Both Fe(1)-O(7) bond lengths are 1.97 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Sr(2) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Sr(1) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the sixth O site, O(6) is bonded to four equivalent Sr(2) and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°.