The material described by NdLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Nd(1), one La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaNdMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.565
_cell_length_b   5.717
_cell_length_c   7.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.733
_cell_formula_units_Z   2
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
  La  La0  1  0.240  0.458  0.500  1.0
  La  La1  1  0.760  0.958  0.500  1.0
  Nd  Nd2  1  0.262  0.553  0.000  1.0
  Nd  Nd3  1  0.738  0.053  0.000  1.0
  Mn  Mn4  1  0.751  0.501  0.752  1.0
  Mn  Mn5  1  0.249  0.001  0.248  1.0
  Mn  Mn6  1  0.751  0.501  0.248  1.0
  Mn  Mn7  1  0.249  0.001  0.752  1.0
  O  O8  1  0.529  0.799  0.799  1.0
  O  O9  1  0.471  0.299  0.201  1.0
  O  O10  1  0.969  0.199  0.292  1.0
  O  O11  1  0.031  0.699  0.708  1.0
  O  O12  1  0.969  0.199  0.708  1.0
  O  O13  1  0.031  0.699  0.292  1.0
  O  O14  1  0.529  0.799  0.201  1.0
  O  O15  1  0.471  0.299  0.799  1.0
  O  O16  1  0.158  0.977  0.000  1.0
  O  O17  1  0.842  0.477  0.000  1.0
  O  O18  1  0.333  0.016  0.500  1.0
  O  O19  1  0.667  0.516  0.500  1.0
[/CIF]
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The material described by NdLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Nd(1), one La(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent La(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaNdMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.565
_cell_length_b   5.717
_cell_length_c   7.850
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.733
_cell_formula_units_Z   2
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
  La  La0  1  0.240  0.458  0.500  1.0
  La  La1  1  0.760  0.958  0.500  1.0
  Nd  Nd2  1  0.262  0.553  0.000  1.0
  Nd  Nd3  1  0.738  0.053  0.000  1.0
  Mn  Mn4  1  0.751  0.501  0.752  1.0
  Mn  Mn5  1  0.249  0.001  0.248  1.0
  Mn  Mn6  1  0.751  0.501  0.248  1.0
  Mn  Mn7  1  0.249  0.001  0.752  1.0
  O  O8  1  0.529  0.799  0.799  1.0
  O  O9  1  0.471  0.299  0.201  1.0
  O  O10  1  0.969  0.199  0.292  1.0
  O  O11  1  0.031  0.699  0.708  1.0
  O  O12  1  0.969  0.199  0.708  1.0
  O  O13  1  0.031  0.699  0.292  1.0
  O  O14  1  0.529  0.799  0.201  1.0
  O  O15  1  0.471  0.299  0.799  1.0
  O  O16  1  0.158  0.977  0.000  1.0
  O  O17  1  0.842  0.477  0.000  1.0
  O  O18  1  0.333  0.016  0.500  1.0
  O  O19  1  0.667  0.516  0.500  1.0
[/CIF]
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