LaSr2Mn2O7 crystallizes in the orthorhombic Immm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. La(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(1) and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(2)Sr5Mn octahedra, corners with six equivalent O(3)Sr2La2Mn2 octahedra, edges with eight equivalent O(2)Sr5Mn octahedra, and faces with two equivalent O(3)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 8-57°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted OSr2La2Mn2 octahedra that share corners with four equivalent O(3)Sr2La2Mn2 octahedra, corners with six equivalent O(2)Sr5Mn octahedra, edges with three equivalent O(3)Sr2La2Mn2 octahedra, and faces with two equivalent O(2)Sr5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent La(1), and two equivalent Mn(1) atoms.
LaSr2Mn2O7 crystallizes in the orthorhombic Immm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Both Sr(1)-O(3) bond lengths are 2.68 Å. Both Sr(1)-O(4) bond lengths are 2.73 Å. There is one shorter (2.49 Å) and four longer (2.78 Å) Sr(1)-O(2) bond lengths. La(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. All La(1)-O(1) bond lengths are 2.77 Å. All La(1)-O(3) bond lengths are 2.67 Å. All La(1)-O(4) bond lengths are 2.72 Å. Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mn(1)-O(1) bond length is 1.98 Å. The Mn(1)-O(2) bond length is 1.94 Å. Both Mn(1)-O(3) bond lengths are 2.00 Å. Both Mn(1)-O(4) bond lengths are 1.93 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(1) and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(2)Sr5Mn octahedra, corners with six equivalent O(3)Sr2La2Mn2 octahedra, edges with eight equivalent O(2)Sr5Mn octahedra, and faces with two equivalent O(3)Sr2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 8-57°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted OSr2La2Mn2 octahedra that share corners with four equivalent O(3)Sr2La2Mn2 octahedra, corners with six equivalent O(2)Sr5Mn octahedra, edges with three equivalent O(3)Sr2La2Mn2 octahedra, and faces with two equivalent O(2)Sr5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent La(1), and two equivalent Mn(1) atoms.