LaSr2Mn2O7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(4), two equivalent O(5), two equivalent O(6), and three equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), and three equivalent O(4) atoms. La(1,2) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(5), and four equivalent O(6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1,2)O12 cuboctahedra; faces with four equivalent La(1,2)O12 cuboctahedra; faces with four equivalent Mn(1)O6 octahedra; and faces with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra; corners with four equivalent Mn(2)O6 octahedra; and faces with four equivalent La(1,2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra; corners with four equivalent Mn(1)O6 octahedra; and faces with four equivalent La(1,2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent La(1,2) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent La(1,2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(3)Sr5Mn octahedra, corners with six equivalent O(5)Sr2La2Mn2 octahedra, corners with six equivalent O(6)Sr2La2Mn2 octahedra, edges with two equivalent O(3)Sr5Mn octahedra, edges with six equivalent O(4)Sr5Mn octahedra, faces with two equivalent O(5)Sr2La2Mn2 octahedra, and faces with two equivalent O(6)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Mn(2) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(4)Sr5Mn octahedra, corners with six equivalent O(5)Sr2La2Mn2 octahedra, corners with six equivalent O(6)Sr2La2Mn2 octahedra, edges with two equivalent O(4)Sr5Mn octahedra, edges with six equivalent O(3)Sr5Mn octahedra, faces with two equivalent O(5)Sr2La2Mn2 octahedra, and faces with two equivalent O(6)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-58°. In the fifth O site, O(5) is bonded to one Sr(1); one Sr(2); two equivalent La(1,2); one Mn(1); and one Mn(2) atom to form distorted OSr2La2Mn2 octahedra that share corners with three equivalent O(3)Sr5Mn octahedra, corners with three equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(5)Sr2La2Mn2 octahedra, corners with four equivalent O(6)Sr2La2Mn2 octahedra, edges with three equivalent O(5)Sr2La2Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(6)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth O site, O(6) is bonded to one Sr(1); one Sr(2); two equivalent La(1,2); one Mn(1); and one Mn(2) atom to form distorted OSr2La2Mn2 octahedra that share corners with three equivalent O(3)Sr5Mn octahedra, corners with three equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(5)Sr2La2Mn2 octahedra, corners with four equivalent O(6)Sr2La2Mn2 octahedra, edges with three equivalent O(6)Sr2La2Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(5)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°.
LaSr2Mn2O7 crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(4), two equivalent O(5), two equivalent O(6), and three equivalent O(3) atoms. Both Sr(1)-O(4) bond lengths are 2.79 Å. Both Sr(1)-O(5) bond lengths are 2.71 Å. Both Sr(1)-O(6) bond lengths are 2.68 Å. There is one shorter (2.48 Å) and two longer (2.79 Å) Sr(1)-O(3) bond lengths. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(5), two equivalent O(6), and three equivalent O(4) atoms. Both Sr(2)-O(3) bond lengths are 2.79 Å. Both Sr(2)-O(5) bond lengths are 2.71 Å. Both Sr(2)-O(6) bond lengths are 2.68 Å. There is one shorter (2.47 Å) and two longer (2.79 Å) Sr(2)-O(4) bond lengths. La(1,2) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(5), and four equivalent O(6) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1,2)O12 cuboctahedra; faces with four equivalent La(1,2)O12 cuboctahedra; faces with four equivalent Mn(1)O6 octahedra; and faces with four equivalent Mn(2)O6 octahedra. Both La(1,2)-O(1) bond lengths are 2.78 Å. Both La(1,2)-O(2) bond lengths are 2.78 Å. All La(1,2)-O(5) bond lengths are 2.72 Å. All La(1,2)-O(6) bond lengths are 2.67 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra; corners with four equivalent Mn(2)O6 octahedra; and faces with four equivalent La(1,2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mn(1)-O(2) bond length is 1.96 Å. The Mn(1)-O(3) bond length is 1.92 Å. Both Mn(1)-O(5) bond lengths are 1.91 Å. Both Mn(1)-O(6) bond lengths are 1.90 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra; corners with four equivalent Mn(1)O6 octahedra; and faces with four equivalent La(1,2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mn(2)-O(1) bond length is 1.99 Å. The Mn(2)-O(4) bond length is 1.92 Å. Both Mn(2)-O(5) bond lengths are 1.98 Å. Both Mn(2)-O(6) bond lengths are 2.09 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent La(1,2) and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent La(1,2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(2), three equivalent Sr(1), and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(3)Sr5Mn octahedra, corners with six equivalent O(5)Sr2La2Mn2 octahedra, corners with six equivalent O(6)Sr2La2Mn2 octahedra, edges with two equivalent O(3)Sr5Mn octahedra, edges with six equivalent O(4)Sr5Mn octahedra, faces with two equivalent O(5)Sr2La2Mn2 octahedra, and faces with two equivalent O(6)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), three equivalent Sr(2), and one Mn(2) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(4)Sr5Mn octahedra, corners with six equivalent O(5)Sr2La2Mn2 octahedra, corners with six equivalent O(6)Sr2La2Mn2 octahedra, edges with two equivalent O(4)Sr5Mn octahedra, edges with six equivalent O(3)Sr5Mn octahedra, faces with two equivalent O(5)Sr2La2Mn2 octahedra, and faces with two equivalent O(6)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-58°. In the fifth O site, O(5) is bonded to one Sr(1); one Sr(2); two equivalent La(1,2); one Mn(1); and one Mn(2) atom to form distorted OSr2La2Mn2 octahedra that share corners with three equivalent O(3)Sr5Mn octahedra, corners with three equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(5)Sr2La2Mn2 octahedra, corners with four equivalent O(6)Sr2La2Mn2 octahedra, edges with three equivalent O(5)Sr2La2Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(6)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the sixth O site, O(6) is bonded to one Sr(1); one Sr(2); two equivalent La(1,2); one Mn(1); and one Mn(2) atom to form distorted OSr2La2Mn2 octahedra that share corners with three equivalent O(3)Sr5Mn octahedra, corners with three equivalent O(4)Sr5Mn octahedra, corners with four equivalent O(5)Sr2La2Mn2 octahedra, corners with four equivalent O(6)Sr2La2Mn2 octahedra, edges with three equivalent O(6)Sr2La2Mn2 octahedra,  a faceface with one O(3)Sr5Mn octahedra,  a faceface with one O(4)Sr5Mn octahedra, and faces with four equivalent O(5)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°.