The structure described by Ba2MgMoNiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. Mo(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. Ni(1) is bonded in a square pyramidal geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mo(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2MgNiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.390
_cell_length_b   7.035
_cell_length_c   7.035
_cell_angle_alpha   51.762
_cell_angle_beta   54.737
_cell_angle_gamma   54.737
_symmetry_Int_Tables_number   1
_cell_volume   190.510
_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  0.707  0.796  0.796  1.0
  Ba  Ba1  1  0.198  0.181  0.181  1.0
  Mg  Mg2  1  0.380  0.412  0.412  1.0
  Ni  Ni3  1  0.978  0.024  0.024  1.0
  Mo  Mo4  1  0.599  0.559  0.559  1.0
  O  O5  1  0.242  0.213  0.771  1.0
  O  O6  1  0.771  0.226  0.747  1.0
  O  O7  1  0.729  0.232  0.232  1.0
  O  O8  1  0.771  0.747  0.226  1.0
  O  O9  1  0.242  0.771  0.213  1.0
  O  O10  1  0.247  0.714  0.714  1.0
[/CIF]
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The structure described by Ba2MgMoNiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. Mo(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. Ni(1) is bonded in a square pyramidal geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mo(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2MgNiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.390
_cell_length_b   7.035
_cell_length_c   7.035
_cell_angle_alpha   51.762
_cell_angle_beta   54.737
_cell_angle_gamma   54.737
_symmetry_Int_Tables_number   1
_cell_volume   190.510
_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  0.707  0.796  0.796  1.0
  Ba  Ba1  1  0.198  0.181  0.181  1.0
  Mg  Mg2  1  0.380  0.412  0.412  1.0
  Ni  Ni3  1  0.978  0.024  0.024  1.0
  Mo  Mo4  1  0.599  0.559  0.559  1.0
  O  O5  1  0.242  0.213  0.771  1.0
  O  O6  1  0.771  0.226  0.747  1.0
  O  O7  1  0.729  0.232  0.232  1.0
  O  O8  1  0.771  0.747  0.226  1.0
  O  O9  1  0.242  0.771  0.213  1.0
  O  O10  1  0.247  0.714  0.714  1.0
[/CIF]
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