Sr3FeMoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. In the third Sr site, Sr(3) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Mo(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form MoO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Fe(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Mo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Mo(1) atom to form distorted OSr5Mo octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr5Mo octahedra, edges with four equivalent O(1)Sr5Fe octahedra, and edges with four equivalent O(2)Sr5Mo octahedra. The corner-sharing octahedral tilt angles range from 6-49°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(3), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(2)Sr5Mo octahedra, corners with four equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-52°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom.
Sr3FeMoO7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. The Sr(1)-O(1) bond length is 2.38 Å. All Sr(1)-O(2) bond lengths are 2.86 Å. All Sr(1)-O(4) bond lengths are 2.69 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. The Sr(2)-O(2) bond length is 2.65 Å. All Sr(2)-O(1) bond lengths are 2.88 Å. All Sr(2)-O(3) bond lengths are 2.69 Å. In the third Sr site, Sr(3) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Sr(3)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. All Sr(3)-O(3) bond lengths are 2.62 Å. All Sr(3)-O(4) bond lengths are 3.08 Å. All Sr(3)-O(5) bond lengths are 2.88 Å. Mo(1) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form MoO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Mo(1)-O(2) bond length is 1.98 Å. The Mo(1)-O(5) bond length is 1.86 Å. All Mo(1)-O(4) bond lengths are 2.02 Å. Fe(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, and faces with four equivalent Sr(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. The Fe(1)-O(1) bond length is 1.97 Å. The Fe(1)-O(5) bond length is 2.29 Å. All Fe(1)-O(3) bond lengths are 2.03 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Sr(1), four equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(1)Sr5Fe octahedra, corners with eight equivalent O(3)Sr4Fe2 octahedra, edges with four equivalent O(1)Sr5Fe octahedra, edges with four equivalent O(2)Sr5Mo octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second O site, O(2) is bonded to one Sr(2), four equivalent Sr(1), and one Mo(1) atom to form distorted OSr5Mo octahedra that share corners with four equivalent O(3)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr5Mo octahedra, edges with four equivalent O(1)Sr5Fe octahedra, and edges with four equivalent O(2)Sr5Mo octahedra. The corner-sharing octahedral tilt angles range from 6-49°. In the third O site, O(3) is bonded to two equivalent Sr(2), two equivalent Sr(3), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(3)Sr4Fe2 octahedra, corners with two equivalent O(2)Sr5Mo octahedra, corners with four equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(3)Sr4Fe2 octahedra, faces with two equivalent O(1)Sr5Fe octahedra, and faces with four equivalent O(3)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-52°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(3), and two equivalent Mo(1) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. All O(5)-Sr(3) bond lengths are 2.88 Å. The O(5)-Fe(1) bond length is 2.29 Å. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Sr(3), one Mo(1), and one Fe(1) atom. The O(5)-Mo(1) bond length is 1.86 Å.