The material described by NdSr2Mn2O7 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(1) and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(1)Sr5Mn octahedra, corners with twelve equivalent O(2)Sr2Nd2Mn2 octahedra, edges with eight equivalent O(1)Sr5Mn octahedra, and faces with four equivalent O(2)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with six equivalent O(1)Sr5Mn octahedra, corners with eight equivalent O(2)Sr2Nd2Mn2 octahedra, edges with three equivalent O(2)Sr2Nd2Mn2 octahedra, faces with two equivalent O(1)Sr5Mn octahedra, and faces with four equivalent O(2)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NdMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.425
_cell_length_b   10.425
_cell_length_c   10.425
_cell_angle_alpha   158.354
_cell_angle_beta   158.354
_cell_angle_gamma   30.800
_symmetry_Int_Tables_number   1
_cell_volume   154.055
_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  0.317  0.317  0.000  1.0
  Sr  Sr1  1  0.683  0.683  0.000  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.903  0.903  0.000  1.0
  Mn  Mn4  1  0.097  0.097  0.000  1.0
  O  O5  1  0.806  0.806  0.000  1.0
  O  O6  1  0.194  0.194  0.000  1.0
  O  O7  1  0.910  0.410  0.500  1.0
  O  O8  1  0.410  0.910  0.500  1.0
  O  O9  1  0.090  0.590  0.500  1.0
  O  O10  1  0.590  0.090  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by NdSr2Mn2O7 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. Nd(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Sr(1) and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(1)Sr5Mn octahedra, corners with twelve equivalent O(2)Sr2Nd2Mn2 octahedra, edges with eight equivalent O(1)Sr5Mn octahedra, and faces with four equivalent O(2)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with six equivalent O(1)Sr5Mn octahedra, corners with eight equivalent O(2)Sr2Nd2Mn2 octahedra, edges with three equivalent O(2)Sr2Nd2Mn2 octahedra, faces with two equivalent O(1)Sr5Mn octahedra, and faces with four equivalent O(2)Sr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2NdMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.425
_cell_length_b   10.425
_cell_length_c   10.425
_cell_angle_alpha   158.354
_cell_angle_beta   158.354
_cell_angle_gamma   30.800
_symmetry_Int_Tables_number   1
_cell_volume   154.055
_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  0.317  0.317  0.000  1.0
  Sr  Sr1  1  0.683  0.683  0.000  1.0
  Nd  Nd2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.903  0.903  0.000  1.0
  Mn  Mn4  1  0.097  0.097  0.000  1.0
  O  O5  1  0.806  0.806  0.000  1.0
  O  O6  1  0.194  0.194  0.000  1.0
  O  O7  1  0.910  0.410  0.500  1.0
  O  O8  1  0.410  0.910  0.500  1.0
  O  O9  1  0.090  0.590  0.500  1.0
  O  O10  1  0.590  0.090  0.500  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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