Sr3MnFeO7 crystallizes in the monoclinic C2 space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(10), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(10), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. In the fifth Sr site, Sr(5,6) is bonded to two equivalent O(10), two equivalent O(5), two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(5,6)O12 cuboctahedra; faces with four equivalent Sr(5,6)O12 cuboctahedra; faces with two equivalent Mn(1)O6 octahedra; faces with two equivalent Mn(2)O6 octahedra; faces with two equivalent Fe(1)O6 octahedra; and faces with two equivalent Fe(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(5), two equivalent O(10), and two equivalent O(9) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra; corners with four equivalent Mn(2)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mn site, Mn(2) is bonded to one O(4), one O(6), two equivalent O(10), and two equivalent O(9) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra; corners with four equivalent Mn(1)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra; corners with four equivalent Fe(2)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra; corners with four equivalent Fe(1)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(3)Sr5Mn octahedra, edges with two equivalent O(4)Sr5Mn octahedra, edges with four equivalent O(2)Sr5Fe octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the second O site, O(2) is bonded to one Sr(4), two equivalent Sr(1), two equivalent Sr(2), and one Fe(2) atom to form distorted OSr5Fe octahedra that share corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr5Fe octahedra, edges with two equivalent O(3)Sr5Mn octahedra, edges with two equivalent O(4)Sr5Mn octahedra, edges with four equivalent O(1)Sr5Fe octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. In the third O site, O(3) is bonded to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(10)Sr4Mn2 octahedra, corners with four equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(3)Sr5Mn octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(4)Sr5Mn octahedra, faces with two equivalent O(10)Sr4Mn2 octahedra, and faces with two equivalent O(9)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(3), two equivalent Sr(4), and one Mn(2) atom to form distorted OSr5Mn octahedra that share corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(10)Sr4Mn2 octahedra, corners with four equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(4)Sr5Mn octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(3)Sr5Mn octahedra, faces with two equivalent O(10)Sr4Mn2 octahedra, and faces with two equivalent O(9)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(5,6); one Mn(1); and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(5,6); one Mn(2); and one Fe(1) atom. In the seventh O site, O(7) is bonded to one Sr(1); one Sr(2); two equivalent Sr(5,6); one Fe(1); and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share  a cornercorner with one O(3)Sr5Mn octahedra,  a cornercorner with one O(4)Sr5Mn octahedra, corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with two equivalent O(1)Sr5Fe octahedra, corners with two equivalent O(2)Sr5Fe octahedra, corners with four equivalent O(10)Sr4Mn2 octahedra,  an edgeedge with one O(9)Sr4Mn2 octahedra, edges with two equivalent O(7)Sr4Fe2 octahedra,  a faceface with one O(1)Sr5Fe octahedra,  a faceface with one O(2)Sr5Fe octahedra, and faces with four equivalent O(8)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the eighth O site, O(8) is bonded to one Sr(1); one Sr(2); two equivalent Sr(5,6); one Fe(1); and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share  a cornercorner with one O(3)Sr5Mn octahedra,  a cornercorner with one O(4)Sr5Mn octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(1)Sr5Fe octahedra, corners with two equivalent O(2)Sr5Fe octahedra, corners with four equivalent O(9)Sr4Mn2 octahedra,  an edgeedge with one O(10)Sr4Mn2 octahedra, edges with two equivalent O(8)Sr4Fe2 octahedra,  a faceface with one O(1)Sr5Fe octahedra,  a faceface with one O(2)Sr5Fe octahedra, and faces with four equivalent O(7)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the ninth O site, O(9) is bonded to one Sr(3); one Sr(4); two equivalent Sr(5,6); one Mn(1); and one Mn(2) atom to form distorted OSr4Mn2 octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra,  a cornercorner with one O(2)Sr5Fe octahedra, corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with two equivalent O(3)Sr5Mn octahedra, corners with two equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(8)Sr4Fe2 octahedra,  an edgeedge with one O(7)Sr4Fe2 octahedra, edges with two equivalent O(9)Sr4Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(10)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the tenth O site, O(10) is bonded to one Sr(3); one Sr(4); two equivalent Sr(5,6); one Mn(1); and one Mn(2) atom to form distorted OSr4Mn2 octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra,  a cornercorner with one O(2)Sr5Fe octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(3)Sr5Mn octahedra, corners with two equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra,  an edgeedge with one O(8)Sr4Fe2 octahedra, edges with two equivalent O(10)Sr4Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(9)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°.
Sr3MnFeO7 crystallizes in the monoclinic C2 space group. There are five inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. The Sr(1)-O(3) bond length is 2.51 Å. Both Sr(1)-O(1) bond lengths are 2.78 Å. Both Sr(1)-O(2) bond lengths are 2.78 Å. Both Sr(1)-O(7) bond lengths are 2.62 Å. Both Sr(1)-O(8) bond lengths are 2.62 Å. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. The Sr(2)-O(4) bond length is 2.52 Å. Both Sr(2)-O(1) bond lengths are 2.78 Å. Both Sr(2)-O(2) bond lengths are 2.78 Å. Both Sr(2)-O(7) bond lengths are 2.62 Å. Both Sr(2)-O(8) bond lengths are 2.62 Å. In the third Sr site, Sr(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(10), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. The Sr(3)-O(1) bond length is 2.51 Å. Both Sr(3)-O(10) bond lengths are 2.63 Å. Both Sr(3)-O(3) bond lengths are 2.78 Å. Both Sr(3)-O(4) bond lengths are 2.78 Å. Both Sr(3)-O(9) bond lengths are 2.62 Å. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(10), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. The Sr(4)-O(2) bond length is 2.50 Å. Both Sr(4)-O(10) bond lengths are 2.63 Å. Both Sr(4)-O(3) bond lengths are 2.78 Å. Both Sr(4)-O(4) bond lengths are 2.78 Å. Both Sr(4)-O(9) bond lengths are 2.62 Å. In the fifth Sr site, Sr(5,6) is bonded to two equivalent O(10), two equivalent O(5), two equivalent O(6), two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(5,6)O12 cuboctahedra; faces with four equivalent Sr(5,6)O12 cuboctahedra; faces with two equivalent Mn(1)O6 octahedra; faces with two equivalent Mn(2)O6 octahedra; faces with two equivalent Fe(1)O6 octahedra; and faces with two equivalent Fe(2)O6 octahedra. Both Sr(5,6)-O(10) bond lengths are 2.75 Å. Both Sr(5,6)-O(5) bond lengths are 2.77 Å. Both Sr(5,6)-O(6) bond lengths are 2.77 Å. Both Sr(5,6)-O(7) bond lengths are 2.75 Å. Both Sr(5,6)-O(8) bond lengths are 2.76 Å. Both Sr(5,6)-O(9) bond lengths are 2.75 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(5), two equivalent O(10), and two equivalent O(9) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra; corners with four equivalent Mn(2)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mn(1)-O(3) bond length is 1.92 Å. The Mn(1)-O(5) bond length is 1.97 Å. Both Mn(1)-O(10) bond lengths are 1.96 Å. Both Mn(1)-O(9) bond lengths are 1.96 Å. In the second Mn site, Mn(2) is bonded to one O(4), one O(6), two equivalent O(10), and two equivalent O(9) atoms to form MnO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra; corners with four equivalent Mn(1)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. The Mn(2)-O(4) bond length is 1.91 Å. The Mn(2)-O(6) bond length is 1.98 Å. Both Mn(2)-O(10) bond lengths are 1.96 Å. Both Mn(2)-O(9) bond lengths are 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(6), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra; corners with four equivalent Fe(2)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(6) bond length is 1.96 Å. Both Fe(1)-O(7) bond lengths are 2.05 Å. Both Fe(1)-O(8) bond lengths are 1.86 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), two equivalent O(7), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra; corners with four equivalent Fe(1)O6 octahedra; and faces with four equivalent Sr(5,6)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. The Fe(2)-O(2) bond length is 1.95 Å. The Fe(2)-O(5) bond length is 1.96 Å. Both Fe(2)-O(7) bond lengths are 1.87 Å. Both Fe(2)-O(8) bond lengths are 2.06 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(3)Sr5Mn octahedra, edges with two equivalent O(4)Sr5Mn octahedra, edges with four equivalent O(2)Sr5Fe octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the second O site, O(2) is bonded to one Sr(4), two equivalent Sr(1), two equivalent Sr(2), and one Fe(2) atom to form distorted OSr5Fe octahedra that share corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra, corners with four equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(2)Sr5Fe octahedra, edges with two equivalent O(3)Sr5Mn octahedra, edges with two equivalent O(4)Sr5Mn octahedra, edges with four equivalent O(1)Sr5Fe octahedra, faces with two equivalent O(7)Sr4Fe2 octahedra, and faces with two equivalent O(8)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 10-56°. In the third O site, O(3) is bonded to one Sr(1), two equivalent Sr(3), two equivalent Sr(4), and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(10)Sr4Mn2 octahedra, corners with four equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(3)Sr5Mn octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(4)Sr5Mn octahedra, faces with two equivalent O(10)Sr4Mn2 octahedra, and faces with two equivalent O(9)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the fourth O site, O(4) is bonded to one Sr(2), two equivalent Sr(3), two equivalent Sr(4), and one Mn(2) atom to form distorted OSr5Mn octahedra that share corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with four equivalent O(10)Sr4Mn2 octahedra, corners with four equivalent O(9)Sr4Mn2 octahedra, corners with four equivalent O(4)Sr5Mn octahedra, edges with two equivalent O(1)Sr5Fe octahedra, edges with two equivalent O(2)Sr5Fe octahedra, edges with four equivalent O(3)Sr5Mn octahedra, faces with two equivalent O(10)Sr4Mn2 octahedra, and faces with two equivalent O(9)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-55°. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(5,6); one Mn(1); and one Fe(2) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to four equivalent Sr(5,6); one Mn(2); and one Fe(1) atom. In the seventh O site, O(7) is bonded to one Sr(1); one Sr(2); two equivalent Sr(5,6); one Fe(1); and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share  a cornercorner with one O(3)Sr5Mn octahedra,  a cornercorner with one O(4)Sr5Mn octahedra, corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with two equivalent O(1)Sr5Fe octahedra, corners with two equivalent O(2)Sr5Fe octahedra, corners with four equivalent O(10)Sr4Mn2 octahedra,  an edgeedge with one O(9)Sr4Mn2 octahedra, edges with two equivalent O(7)Sr4Fe2 octahedra,  a faceface with one O(1)Sr5Fe octahedra,  a faceface with one O(2)Sr5Fe octahedra, and faces with four equivalent O(8)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the eighth O site, O(8) is bonded to one Sr(1); one Sr(2); two equivalent Sr(5,6); one Fe(1); and one Fe(2) atom to form distorted OSr4Fe2 octahedra that share  a cornercorner with one O(3)Sr5Mn octahedra,  a cornercorner with one O(4)Sr5Mn octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(1)Sr5Fe octahedra, corners with two equivalent O(2)Sr5Fe octahedra, corners with four equivalent O(9)Sr4Mn2 octahedra,  an edgeedge with one O(10)Sr4Mn2 octahedra, edges with two equivalent O(8)Sr4Fe2 octahedra,  a faceface with one O(1)Sr5Fe octahedra,  a faceface with one O(2)Sr5Fe octahedra, and faces with four equivalent O(7)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the ninth O site, O(9) is bonded to one Sr(3); one Sr(4); two equivalent Sr(5,6); one Mn(1); and one Mn(2) atom to form distorted OSr4Mn2 octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra,  a cornercorner with one O(2)Sr5Fe octahedra, corners with two equivalent O(7)Sr4Fe2 octahedra, corners with two equivalent O(9)Sr4Mn2 octahedra, corners with two equivalent O(3)Sr5Mn octahedra, corners with two equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(8)Sr4Fe2 octahedra,  an edgeedge with one O(7)Sr4Fe2 octahedra, edges with two equivalent O(9)Sr4Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(10)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the tenth O site, O(10) is bonded to one Sr(3); one Sr(4); two equivalent Sr(5,6); one Mn(1); and one Mn(2) atom to form distorted OSr4Mn2 octahedra that share  a cornercorner with one O(1)Sr5Fe octahedra,  a cornercorner with one O(2)Sr5Fe octahedra, corners with two equivalent O(8)Sr4Fe2 octahedra, corners with two equivalent O(10)Sr4Mn2 octahedra, corners with two equivalent O(3)Sr5Mn octahedra, corners with two equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(7)Sr4Fe2 octahedra,  an edgeedge with one O(8)Sr4Fe2 octahedra, edges with two equivalent O(10)Sr4Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(9)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°.