The compound described by Ba2MgMoFeO6 is Orthorhombic Perovskite-derived structured and 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(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with four equivalent Fe(1)O4 trigonal pyramids. Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted FeO4 trigonal pyramids that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-71°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(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 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Mo(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 Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2MgFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   6.129
_cell_length_c   6.280
_cell_angle_alpha   104.271
_cell_angle_beta   121.206
_cell_angle_gamma   106.458
_symmetry_Int_Tables_number   1
_cell_volume   162.186
_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  0.745  0.176  0.424  1.0
  Ba  Ba1  1  0.306  0.902  0.619  1.0
  Mg  Mg2  1  0.183  0.350  0.247  1.0
  Fe  Fe3  1  0.900  0.784  0.823  1.0
  Mo  Mo4  1  0.511  0.527  0.017  1.0
  O  O5  1  0.595  0.686  0.427  1.0
  O  O6  1  0.385  0.346  0.610  1.0
  O  O7  1  0.812  0.876  0.074  1.0
  O  O8  1  0.166  0.652  0.876  1.0
  O  O9  1  0.178  0.154  0.940  1.0
  O  O10  1  0.854  0.420  0.177  1.0
[/CIF]
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The compound described by Ba2MgMoFeO6 is Orthorhombic Perovskite-derived structured and 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(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MoO6 octahedra that share corners with four equivalent Fe(1)O4 trigonal pyramids. Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted FeO4 trigonal pyramids that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-71°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mg(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 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Mo(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 Mo(1) atom. is represented by the CIF card [CIF]
data_Ba2MgFeMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   6.129
_cell_length_c   6.280
_cell_angle_alpha   104.271
_cell_angle_beta   121.206
_cell_angle_gamma   106.458
_symmetry_Int_Tables_number   1
_cell_volume   162.186
_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  0.745  0.176  0.424  1.0
  Ba  Ba1  1  0.306  0.902  0.619  1.0
  Mg  Mg2  1  0.183  0.350  0.247  1.0
  Fe  Fe3  1  0.900  0.784  0.823  1.0
  Mo  Mo4  1  0.511  0.527  0.017  1.0
  O  O5  1  0.595  0.686  0.427  1.0
  O  O6  1  0.385  0.346  0.610  1.0
  O  O7  1  0.812  0.876  0.074  1.0
  O  O8  1  0.166  0.652  0.876  1.0
  O  O9  1  0.178  0.154  0.940  1.0
  O  O10  1  0.854  0.420  0.177  1.0
[/CIF]
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