The compound described by Nd2Mo2O7 crystallizes in the tetragonal I4_1/a space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd2Mo2 tetrahedra, and edges with two equivalent O(2)Nd2Mo2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra. In the third O site, O(3) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra, edges with two equivalent O(2)Nd2Mo2 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra. is represented by the CIF card [CIF]
data_Nd2Mo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.515
_cell_length_b   7.515
_cell_length_c   7.515
_cell_angle_alpha   119.948
_cell_angle_beta   119.948
_cell_angle_gamma   90.091
_symmetry_Int_Tables_number   1
_cell_volume   300.357
_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
  Nd  Nd0  1  0.375  0.625  0.750  1.0
  Nd  Nd1  1  0.375  0.625  0.250  1.0
  Nd  Nd2  1  0.875  0.625  0.250  1.0
  Nd  Nd3  1  0.375  0.125  0.750  1.0
  Mo  Mo4  1  0.875  0.625  0.750  1.0
  Mo  Mo5  1  0.375  0.125  0.250  1.0
  Mo  Mo6  1  0.875  0.125  0.250  1.0
  Mo  Mo7  1  0.875  0.125  0.750  1.0
  O  O8  1  0.785  0.203  1.000  1.0
  O  O9  1  0.547  0.464  0.500  1.0
  O  O10  1  0.208  0.208  0.000  1.0
  O  O11  1  0.958  0.458  0.500  1.0
  O  O12  1  0.797  0.797  0.582  1.0
  O  O13  1  0.536  0.035  0.082  1.0
  O  O14  1  0.250  0.750  0.500  1.0
  O  O15  1  0.953  0.453  0.918  1.0
  O  O16  1  0.965  0.047  0.500  1.0
  O  O17  1  0.542  0.042  0.500  1.0
  O  O18  1  0.214  0.215  0.418  1.0
  O  O19  1  0.500  0.500  0.000  1.0
  O  O20  1  0.792  0.792  0.000  1.0
  O  O21  1  0.203  0.786  0.000  1.0
[/CIF]
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The compound described by Nd2Mo2O7 crystallizes in the tetragonal I4_1/a space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd2Mo2 tetrahedra, and edges with two equivalent O(2)Nd2Mo2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra. In the third O site, O(3) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra, edges with two equivalent O(2)Nd2Mo2 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra. is represented by the CIF card [CIF]
data_Nd2Mo2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.515
_cell_length_b   7.515
_cell_length_c   7.515
_cell_angle_alpha   119.948
_cell_angle_beta   119.948
_cell_angle_gamma   90.091
_symmetry_Int_Tables_number   1
_cell_volume   300.357
_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
  Nd  Nd0  1  0.375  0.625  0.750  1.0
  Nd  Nd1  1  0.375  0.625  0.250  1.0
  Nd  Nd2  1  0.875  0.625  0.250  1.0
  Nd  Nd3  1  0.375  0.125  0.750  1.0
  Mo  Mo4  1  0.875  0.625  0.750  1.0
  Mo  Mo5  1  0.375  0.125  0.250  1.0
  Mo  Mo6  1  0.875  0.125  0.250  1.0
  Mo  Mo7  1  0.875  0.125  0.750  1.0
  O  O8  1  0.785  0.203  1.000  1.0
  O  O9  1  0.547  0.464  0.500  1.0
  O  O10  1  0.208  0.208  0.000  1.0
  O  O11  1  0.958  0.458  0.500  1.0
  O  O12  1  0.797  0.797  0.582  1.0
  O  O13  1  0.536  0.035  0.082  1.0
  O  O14  1  0.250  0.750  0.500  1.0
  O  O15  1  0.953  0.453  0.918  1.0
  O  O16  1  0.965  0.047  0.500  1.0
  O  O17  1  0.542  0.042  0.500  1.0
  O  O18  1  0.214  0.215  0.418  1.0
  O  O19  1  0.500  0.500  0.000  1.0
  O  O20  1  0.792  0.792  0.000  1.0
  O  O21  1  0.203  0.786  0.000  1.0
[/CIF]
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