The material described by Ba2NdMoO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_Ba2NdMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   6.094
_cell_length_c   6.107
_cell_angle_alpha   119.426
_cell_angle_beta   119.086
_cell_angle_gamma   90.936
_symmetry_Int_Tables_number   1
_cell_volume   161.711
_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
  Ba  Ba0  1  0.752  0.252  0.496  1.0
  Ba  Ba1  1  0.248  0.748  0.504  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.728  0.726  0.533  1.0
  O  O5  1  0.272  0.274  0.467  1.0
  O  O6  1  0.231  0.696  0.999  1.0
  O  O7  1  0.769  0.304  0.001  1.0
  O  O8  1  0.694  0.770  0.987  1.0
  O  O9  1  0.306  0.230  0.013  1.0
[/CIF]
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The material described by Ba2NdMoO6 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Mo(1) atom. is represented by the CIF file [CIF]
data_Ba2NdMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.059
_cell_length_b   6.094
_cell_length_c   6.107
_cell_angle_alpha   119.426
_cell_angle_beta   119.086
_cell_angle_gamma   90.936
_symmetry_Int_Tables_number   1
_cell_volume   161.711
_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
  Ba  Ba0  1  0.752  0.252  0.496  1.0
  Ba  Ba1  1  0.248  0.748  0.504  1.0
  Nd  Nd2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.728  0.726  0.533  1.0
  O  O5  1  0.272  0.274  0.467  1.0
  O  O6  1  0.231  0.696  0.999  1.0
  O  O7  1  0.769  0.304  0.001  1.0
  O  O8  1  0.694  0.770  0.987  1.0
  O  O9  1  0.306  0.230  0.013  1.0
[/CIF]
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