The compound described by Ba2MgMoFeO6 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), 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 9-coordinate geometry to one Mg(1), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a square co-planar geometry to one Ba(1), one Ba(2), and four equivalent O(1) atoms. Mo(1) is bonded in an octahedral geometry to one O(2), one O(3), and four equivalent O(1) atoms. Fe(1) is bonded in a distorted square co-planar geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Mg(1), one Mo(1), and one Fe(1) atom to form distorted OBa2MgFeMo trigonal bipyramids that share corners with two equivalent O(2)Ba4FeMo octahedra, corners with two equivalent O(3)Ba4FeMo octahedra, corners with three equivalent O(1)Ba2MgFeMo trigonal bipyramids, edges with two equivalent O(2)Ba4FeMo octahedra, edges with two equivalent O(3)Ba4FeMo octahedra, edges with three equivalent O(1)Ba2MgFeMo trigonal bipyramids, and faces with two equivalent O(1)Ba2MgFeMo trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mo(1), and one Fe(1) atom to form distorted OBa4FeMo octahedra that share corners with two equivalent O(3)Ba4FeMo octahedra, corners with four equivalent O(2)Ba4FeMo octahedra, corners with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids, edges with four equivalent O(3)Ba4FeMo octahedra, and edges with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-31°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mo(1), and one Fe(1) atom to form distorted OBa4FeMo octahedra that share corners with two equivalent O(2)Ba4FeMo octahedra, corners with four equivalent O(3)Ba4FeMo octahedra, corners with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids, edges with four equivalent O(2)Ba4FeMo octahedra, and edges with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-31°. is represented by the CIF file [CIF]
data_Ba2MgFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   6.428
_cell_length_c   5.707
_cell_angle_alpha   116.358
_cell_angle_beta   116.357
_cell_angle_gamma   101.353
_symmetry_Int_Tables_number   1
_cell_volume   164.978
_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  0.695  0.305  0.500  1.0
  Ba  Ba1  1  0.305  0.695  0.500  1.0
  Mg  Mg2  1  1.000  0.000  0.500  1.0
  Fe  Fe3  1  0.001  0.999  0.000  1.0
  Mo  Mo4  1  0.500  0.500  1.000  1.0
  O  O5  1  0.768  0.768  0.521  1.0
  O  O6  1  0.232  0.232  0.479  1.0
  O  O7  1  0.768  0.768  0.014  1.0
  O  O8  1  0.275  0.725  1.000  1.0
  O  O9  1  0.232  0.232  0.986  1.0
  O  O10  1  0.724  0.276  1.000  1.0
[/CIF]
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The compound described by Ba2MgMoFeO6 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), 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 9-coordinate geometry to one Mg(1), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a square co-planar geometry to one Ba(1), one Ba(2), and four equivalent O(1) atoms. Mo(1) is bonded in an octahedral geometry to one O(2), one O(3), and four equivalent O(1) atoms. Fe(1) is bonded in a distorted square co-planar geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Ba(2), one Mg(1), one Mo(1), and one Fe(1) atom to form distorted OBa2MgFeMo trigonal bipyramids that share corners with two equivalent O(2)Ba4FeMo octahedra, corners with two equivalent O(3)Ba4FeMo octahedra, corners with three equivalent O(1)Ba2MgFeMo trigonal bipyramids, edges with two equivalent O(2)Ba4FeMo octahedra, edges with two equivalent O(3)Ba4FeMo octahedra, edges with three equivalent O(1)Ba2MgFeMo trigonal bipyramids, and faces with two equivalent O(1)Ba2MgFeMo trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mo(1), and one Fe(1) atom to form distorted OBa4FeMo octahedra that share corners with two equivalent O(3)Ba4FeMo octahedra, corners with four equivalent O(2)Ba4FeMo octahedra, corners with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids, edges with four equivalent O(3)Ba4FeMo octahedra, and edges with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-31°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Mo(1), and one Fe(1) atom to form distorted OBa4FeMo octahedra that share corners with two equivalent O(2)Ba4FeMo octahedra, corners with four equivalent O(3)Ba4FeMo octahedra, corners with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids, edges with four equivalent O(2)Ba4FeMo octahedra, and edges with eight equivalent O(1)Ba2MgFeMo trigonal bipyramids. The corner-sharing octahedral tilt angles range from 0-31°. is represented by the CIF file [CIF]
data_Ba2MgFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   6.428
_cell_length_c   5.707
_cell_angle_alpha   116.358
_cell_angle_beta   116.357
_cell_angle_gamma   101.353
_symmetry_Int_Tables_number   1
_cell_volume   164.978
_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  0.695  0.305  0.500  1.0
  Ba  Ba1  1  0.305  0.695  0.500  1.0
  Mg  Mg2  1  1.000  0.000  0.500  1.0
  Fe  Fe3  1  0.001  0.999  0.000  1.0
  Mo  Mo4  1  0.500  0.500  1.000  1.0
  O  O5  1  0.768  0.768  0.521  1.0
  O  O6  1  0.232  0.232  0.479  1.0
  O  O7  1  0.768  0.768  0.014  1.0
  O  O8  1  0.275  0.725  1.000  1.0
  O  O9  1  0.232  0.232  0.986  1.0
  O  O10  1  0.724  0.276  1.000  1.0
[/CIF]
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