The crystal structure described by Ba2MgNdMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Mg(1)O5 trigonal bipyramids and  an edgeedge with one Mg(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Nd(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2NdMgMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   6.567
_cell_length_c   6.475
_cell_angle_alpha   55.319
_cell_angle_beta   86.237
_cell_angle_gamma   113.327
_symmetry_Int_Tables_number   1
_cell_volume   176.986
_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  0.089  0.723  0.617  1.0
  Ba  Ba1  1  0.840  0.233  0.406  1.0
  Nd  Nd2  1  0.289  0.130  0.845  1.0
  Mg  Mg3  1  0.655  0.879  0.177  1.0
  Mo  Mo4  1  0.470  0.492  0.022  1.0
  O  O5  1  0.410  0.261  0.433  1.0
  O  O6  1  0.512  0.670  0.591  1.0
  O  O7  1  0.066  0.139  0.144  1.0
  O  O8  1  0.844  0.841  0.921  1.0
  O  O9  1  0.625  0.239  0.017  1.0
  O  O10  1  0.325  0.726  0.065  1.0
[/CIF]
.
The crystal structure described by Ba2MgNdMoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO5 trigonal bipyramids that share corners with three equivalent Mo(1)O6 octahedra and  an edgeedge with one Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-24°. Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with three equivalent Mg(1)O5 trigonal bipyramids and  an edgeedge with one Mg(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), one Ba(2), one Nd(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Mg(1), one Nd(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2NdMgMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.974
_cell_length_b   6.567
_cell_length_c   6.475
_cell_angle_alpha   55.319
_cell_angle_beta   86.237
_cell_angle_gamma   113.327
_symmetry_Int_Tables_number   1
_cell_volume   176.986
_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  0.089  0.723  0.617  1.0
  Ba  Ba1  1  0.840  0.233  0.406  1.0
  Nd  Nd2  1  0.289  0.130  0.845  1.0
  Mg  Mg3  1  0.655  0.879  0.177  1.0
  Mo  Mo4  1  0.470  0.492  0.022  1.0
  O  O5  1  0.410  0.261  0.433  1.0
  O  O6  1  0.512  0.670  0.591  1.0
  O  O7  1  0.066  0.139  0.144  1.0
  O  O8  1  0.844  0.841  0.921  1.0
  O  O9  1  0.625  0.239  0.017  1.0
  O  O10  1  0.325  0.726  0.065  1.0
[/CIF]
.