The crystal structure described by Ba2MgMoNiO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Mo(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Ni(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one Mo(1), and one Ni(1) atom to form distorted OBa2MgNiMo trigonal bipyramids that share corners with three equivalent O(1)Ba2MgNiMo trigonal bipyramids, corners with six equivalent O(2)Ba4Mo trigonal bipyramids, edges with two equivalent O(2)Ba4Mo trigonal bipyramids, edges with three equivalent O(1)Ba2MgNiMo trigonal bipyramids, and faces with two equivalent O(1)Ba2MgNiMo trigonal bipyramids. In the second O site, O(2) is bonded to four equivalent Ba(1) and one Mo(1) atom to form distorted OBa4Mo trigonal bipyramids that share corners with five equivalent O(2)Ba4Mo trigonal bipyramids, corners with twelve equivalent O(1)Ba2MgNiMo trigonal bipyramids, edges with four equivalent O(1)Ba2MgNiMo trigonal bipyramids, and edges with four equivalent O(2)Ba4Mo trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba2MgNiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   6.823
_cell_length_c   6.823
_cell_angle_alpha   49.830
_cell_angle_beta   65.053
_cell_angle_gamma   65.053
_symmetry_Int_Tables_number   1
_cell_volume   181.216
_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  0.826  0.674  0.674  1.0
  Ba  Ba1  1  0.174  0.326  0.326  1.0
  Mg  Mg2  1  0.500  1.000  1.000  1.0
  Ni  Ni3  1  1.000  0.000  0.000  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.252  0.246  0.754  1.0
  O  O6  1  0.748  0.246  0.754  1.0
  O  O7  1  0.678  0.322  0.322  1.0
  O  O8  1  0.748  0.754  0.246  1.0
  O  O9  1  0.252  0.754  0.246  1.0
  O  O10  1  0.323  0.678  0.678  1.0
[/CIF]
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The crystal structure described by Ba2MgMoNiO6 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. Mo(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Ni(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one Mo(1), and one Ni(1) atom to form distorted OBa2MgNiMo trigonal bipyramids that share corners with three equivalent O(1)Ba2MgNiMo trigonal bipyramids, corners with six equivalent O(2)Ba4Mo trigonal bipyramids, edges with two equivalent O(2)Ba4Mo trigonal bipyramids, edges with three equivalent O(1)Ba2MgNiMo trigonal bipyramids, and faces with two equivalent O(1)Ba2MgNiMo trigonal bipyramids. In the second O site, O(2) is bonded to four equivalent Ba(1) and one Mo(1) atom to form distorted OBa4Mo trigonal bipyramids that share corners with five equivalent O(2)Ba4Mo trigonal bipyramids, corners with twelve equivalent O(1)Ba2MgNiMo trigonal bipyramids, edges with four equivalent O(1)Ba2MgNiMo trigonal bipyramids, and edges with four equivalent O(2)Ba4Mo trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba2MgNiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.755
_cell_length_b   6.823
_cell_length_c   6.823
_cell_angle_alpha   49.830
_cell_angle_beta   65.053
_cell_angle_gamma   65.053
_symmetry_Int_Tables_number   1
_cell_volume   181.216
_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  0.826  0.674  0.674  1.0
  Ba  Ba1  1  0.174  0.326  0.326  1.0
  Mg  Mg2  1  0.500  1.000  1.000  1.0
  Ni  Ni3  1  1.000  0.000  0.000  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.252  0.246  0.754  1.0
  O  O6  1  0.748  0.246  0.754  1.0
  O  O7  1  0.678  0.322  0.322  1.0
  O  O8  1  0.748  0.754  0.246  1.0
  O  O9  1  0.252  0.754  0.246  1.0
  O  O10  1  0.323  0.678  0.678  1.0
[/CIF]
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