The compound described by Ba2MgMoFeO6 crystallizes in the triclinic P1 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(1), one O(5), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mo(1), one O(2), one O(3), one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. Mo(1) is bonded in a trigonal planar geometry to one Ba(2), one O(2), one O(3), and one O(4) atom. Fe(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(1), and one Fe(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 Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ba2MgFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.093
_cell_length_b   6.670
_cell_length_c   6.639
_cell_angle_alpha   125.488
_cell_angle_beta   117.303
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   181.501
_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  0.807  0.192  0.616  1.0
  Ba  Ba1  1  0.223  0.779  0.446  1.0
  Mg  Mg2  1  0.601  0.401  0.202  1.0
  Fe  Fe3  1  0.003  0.998  0.005  1.0
  Mo  Mo4  1  0.418  0.580  0.837  1.0
  O  O5  1  0.779  0.761  0.558  1.0
  O  O6  1  0.241  0.208  0.482  1.0
  O  O7  1  0.790  0.758  0.030  1.0
  O  O8  1  0.240  0.758  0.030  1.0
  O  O9  1  0.242  0.221  0.021  1.0
  O  O10  1  0.780  0.221  0.022  1.0
[/CIF]
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The compound described by Ba2MgMoFeO6 crystallizes in the triclinic P1 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(1), one O(5), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mo(1), one O(2), one O(3), one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. Mo(1) is bonded in a trigonal planar geometry to one Ba(2), one O(2), one O(3), and one O(4) atom. Fe(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(1), and one Fe(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 Mo(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mo(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ba2MgFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.093
_cell_length_b   6.670
_cell_length_c   6.639
_cell_angle_alpha   125.488
_cell_angle_beta   117.303
_cell_angle_gamma   90.002
_symmetry_Int_Tables_number   1
_cell_volume   181.501
_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  0.807  0.192  0.616  1.0
  Ba  Ba1  1  0.223  0.779  0.446  1.0
  Mg  Mg2  1  0.601  0.401  0.202  1.0
  Fe  Fe3  1  0.003  0.998  0.005  1.0
  Mo  Mo4  1  0.418  0.580  0.837  1.0
  O  O5  1  0.779  0.761  0.558  1.0
  O  O6  1  0.241  0.208  0.482  1.0
  O  O7  1  0.790  0.758  0.030  1.0
  O  O8  1  0.240  0.758  0.030  1.0
  O  O9  1  0.242  0.221  0.021  1.0
  O  O10  1  0.780  0.221  0.022  1.0
[/CIF]
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