The material structure described by LaSr2Mn2O7 crystallizes in the tetragonal I4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(5), and four equivalent O(3) 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 Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), and four equivalent O(4) 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 Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one La(1), and one Mn(1) atom to form distorted OSr4LaMn octahedra that share corners with four equivalent O(1)Sr4LaMn octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr4LaMn octahedra, edges with four equivalent O(2)SrLa4Mn octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 17-51°. In the second O site, O(2) is bonded to one Sr(1), four equivalent La(1), and one Mn(2) atom to form distorted OSrLa4Mn octahedra that share corners with four equivalent O(3)Sr4Mn2 octahedra, corners with four equivalent O(2)SrLa4Mn octahedra, edges with four equivalent O(1)Sr4LaMn octahedra, and edges with four equivalent O(2)SrLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 11-49°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(3)Sr4Mn2 octahedra, corners with two equivalent O(2)SrLa4Mn octahedra, corners with four equivalent O(1)Sr4LaMn octahedra, edges with two equivalent O(3)Sr4Mn2 octahedra, faces with two equivalent O(1)Sr4LaMn octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent La(1), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2LaMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.500
_cell_length_b   10.500
_cell_length_c   10.500
_cell_angle_alpha   158.450
_cell_angle_beta   158.450
_cell_angle_gamma   30.662
_symmetry_Int_Tables_number   1
_cell_volume   156.066
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.319  0.319  0.000  1.0
  Sr  Sr1  1  0.495  0.495  0.000  1.0
  La  La2  1  0.683  0.683  0.000  1.0
  Mn  Mn3  1  0.902  0.902  0.000  1.0
  Mn  Mn4  1  0.096  0.096  0.000  1.0
  O  O5  1  0.799  0.799  0.000  1.0
  O  O6  1  0.196  0.196  0.000  1.0
  O  O7  1  0.903  0.403  0.500  1.0
  O  O8  1  0.403  0.903  0.500  1.0
  O  O9  1  0.102  0.602  0.500  1.0
  O  O10  1  0.602  0.102  0.500  1.0
  O  O11  1  0.001  0.001  0.000  1.0
[/CIF]
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The material structure described by LaSr2Mn2O7 crystallizes in the tetragonal I4mm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Sr(2)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. La(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(5), and four equivalent O(3) 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 Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), and four equivalent O(4) 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 Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one La(1), and one Mn(1) atom to form distorted OSr4LaMn octahedra that share corners with four equivalent O(1)Sr4LaMn octahedra, corners with eight equivalent O(3)Sr4Mn2 octahedra, edges with four equivalent O(1)Sr4LaMn octahedra, edges with four equivalent O(2)SrLa4Mn octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 17-51°. In the second O site, O(2) is bonded to one Sr(1), four equivalent La(1), and one Mn(2) atom to form distorted OSrLa4Mn octahedra that share corners with four equivalent O(3)Sr4Mn2 octahedra, corners with four equivalent O(2)SrLa4Mn octahedra, edges with four equivalent O(1)Sr4LaMn octahedra, and edges with four equivalent O(2)SrLa4Mn octahedra. The corner-sharing octahedral tilt angles range from 11-49°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(3)Sr4Mn2 octahedra, corners with two equivalent O(2)SrLa4Mn octahedra, corners with four equivalent O(1)Sr4LaMn octahedra, edges with two equivalent O(3)Sr4Mn2 octahedra, faces with two equivalent O(1)Sr4LaMn octahedra, and faces with four equivalent O(3)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-51°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(2), two equivalent La(1), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to four equivalent Sr(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2LaMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.500
_cell_length_b   10.500
_cell_length_c   10.500
_cell_angle_alpha   158.450
_cell_angle_beta   158.450
_cell_angle_gamma   30.662
_symmetry_Int_Tables_number   1
_cell_volume   156.066
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sr  Sr0  1  0.319  0.319  0.000  1.0
  Sr  Sr1  1  0.495  0.495  0.000  1.0
  La  La2  1  0.683  0.683  0.000  1.0
  Mn  Mn3  1  0.902  0.902  0.000  1.0
  Mn  Mn4  1  0.096  0.096  0.000  1.0
  O  O5  1  0.799  0.799  0.000  1.0
  O  O6  1  0.196  0.196  0.000  1.0
  O  O7  1  0.903  0.403  0.500  1.0
  O  O8  1  0.403  0.903  0.500  1.0
  O  O9  1  0.102  0.602  0.500  1.0
  O  O10  1  0.602  0.102  0.500  1.0
  O  O11  1  0.001  0.001  0.000  1.0
[/CIF]
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