The crystal 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 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ni(1), one O(3), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one O(4) and two equivalent O(2) atoms. Mo(1) is bonded in an octahedral geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to one Ba(2), one O(3), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(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 Mg(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), 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   6.261
_cell_length_b   6.257
_cell_length_c   6.262
_cell_angle_alpha   56.760
_cell_angle_beta   56.821
_cell_angle_gamma   56.847
_symmetry_Int_Tables_number   1
_cell_volume   160.676
_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  0.717  0.717  0.716  1.0
  Ba  Ba1  1  0.259  0.259  0.259  1.0
  Mg  Mg2  1  0.931  0.931  0.931  1.0
  Ni  Ni3  1  0.081  0.082  0.082  1.0
  Mo  Mo4  1  0.483  0.482  0.483  1.0
  O  O5  1  0.256  0.255  0.712  1.0
  O  O6  1  0.715  0.250  0.717  1.0
  O  O7  1  0.713  0.256  0.257  1.0
  O  O8  1  0.716  0.716  0.250  1.0
  O  O9  1  0.257  0.712  0.255  1.0
  O  O10  1  0.248  0.716  0.716  1.0
[/CIF]
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The crystal 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 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ni(1), one O(3), two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one O(4) and two equivalent O(2) atoms. Mo(1) is bonded in an octahedral geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ni(1) is bonded in a distorted trigonal planar geometry to one Ba(2), one O(3), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(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 Mg(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), 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   6.261
_cell_length_b   6.257
_cell_length_c   6.262
_cell_angle_alpha   56.760
_cell_angle_beta   56.821
_cell_angle_gamma   56.847
_symmetry_Int_Tables_number   1
_cell_volume   160.676
_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  0.717  0.717  0.716  1.0
  Ba  Ba1  1  0.259  0.259  0.259  1.0
  Mg  Mg2  1  0.931  0.931  0.931  1.0
  Ni  Ni3  1  0.081  0.082  0.082  1.0
  Mo  Mo4  1  0.483  0.482  0.483  1.0
  O  O5  1  0.256  0.255  0.712  1.0
  O  O6  1  0.715  0.250  0.717  1.0
  O  O7  1  0.713  0.256  0.257  1.0
  O  O8  1  0.716  0.716  0.250  1.0
  O  O9  1  0.257  0.712  0.255  1.0
  O  O10  1  0.248  0.716  0.716  1.0
[/CIF]
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