The structure described by Ba2MgMoCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OBa4CrMo octahedra. The corner-sharing octahedral tilt angles range from 0-20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgCrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.207
_cell_length_b   5.891
_cell_length_c   6.207
_cell_angle_alpha   61.674
_cell_angle_beta   55.611
_cell_angle_gamma   61.674
_symmetry_Int_Tables_number   1
_cell_volume   158.073
_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  0.195  0.305  0.195  1.0
  Ba  Ba1  1  0.805  0.695  0.805  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.747  0.231  0.253  1.0
  O  O6  1  0.752  0.248  0.752  1.0
  O  O7  1  0.747  0.769  0.253  1.0
  O  O8  1  0.253  0.769  0.747  1.0
  O  O9  1  0.248  0.752  0.248  1.0
  O  O10  1  0.253  0.231  0.747  1.0
[/CIF]
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The structure described by Ba2MgMoCrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Mo(1), and one Cr(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mo(1), and one Cr(1) atom to form a mixture of distorted corner and edge-sharing OBa4CrMo octahedra. The corner-sharing octahedral tilt angles range from 0-20°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgCrMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.207
_cell_length_b   5.891
_cell_length_c   6.207
_cell_angle_alpha   61.674
_cell_angle_beta   55.611
_cell_angle_gamma   61.674
_symmetry_Int_Tables_number   1
_cell_volume   158.073
_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  0.195  0.305  0.195  1.0
  Ba  Ba1  1  0.805  0.695  0.805  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.747  0.231  0.253  1.0
  O  O6  1  0.752  0.248  0.752  1.0
  O  O7  1  0.747  0.769  0.253  1.0
  O  O8  1  0.253  0.769  0.747  1.0
  O  O9  1  0.248  0.752  0.248  1.0
  O  O10  1  0.253  0.231  0.747  1.0
[/CIF]
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