Sr3Fe2O6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Fe(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing FeO5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(1) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with eight equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-54°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with six equivalent O(1)Sr5Fe octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with three equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°.
Sr3Fe2O6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. All Sr(1)-O(2) bond lengths are 2.72 Å. There is one shorter (2.48 Å) and four longer (2.77 Å) Sr(1)-O(1) bond lengths. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. All Sr(2)-O(2) bond lengths are 2.58 Å. Fe(1) is bonded to one O(1) and four equivalent O(2) atoms to form corner-sharing FeO5 square pyramids. The Fe(1)-O(1) bond length is 1.90 Å. All Fe(1)-O(2) bond lengths are 1.97 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(1) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with twelve equivalent O(2)Sr4Fe2 octahedra, edges with eight equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-54°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with six equivalent O(1)Sr5Fe octahedra, corners with eight equivalent O(2)Sr4Fe2 octahedra, edges with three equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°.