The structure described by Ba3MgWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm 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), four equivalent O(1), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Ba(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one W(1) atom. In the second O site, O(2) is bonded to one Ba(2), four equivalent Ba(1), and one W(1) atom to form a mixture of distorted edge and corner-sharing OBa5W octahedra. The corner-sharing octahedral tilt angles range from 0-34°. is represented by the CIF file [CIF]
data_Ba3MgWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.699
_cell_length_b   6.699
_cell_length_c   6.458
_cell_angle_alpha   61.183
_cell_angle_beta   61.183
_cell_angle_gamma   55.956
_symmetry_Int_Tables_number   1
_cell_volume   201.210
_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  0.189  0.189  0.311  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.811  0.811  0.689  1.0
  Mg  Mg3  1  0.500  0.500  0.000  1.0
  W  W4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.250  0.750  0.792  1.0
  O  O6  1  0.250  0.750  0.208  1.0
  O  O7  1  0.750  0.250  0.792  1.0
  O  O8  1  0.214  0.214  0.786  1.0
  O  O9  1  0.750  0.250  0.208  1.0
  O  O10  1  0.786  0.786  0.214  1.0
[/CIF]
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The structure described by Ba3MgWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm 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), four equivalent O(1), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. W(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Ba(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one W(1) atom. In the second O site, O(2) is bonded to one Ba(2), four equivalent Ba(1), and one W(1) atom to form a mixture of distorted edge and corner-sharing OBa5W octahedra. The corner-sharing octahedral tilt angles range from 0-34°. is represented by the CIF file [CIF]
data_Ba3MgWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.699
_cell_length_b   6.699
_cell_length_c   6.458
_cell_angle_alpha   61.183
_cell_angle_beta   61.183
_cell_angle_gamma   55.956
_symmetry_Int_Tables_number   1
_cell_volume   201.210
_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  0.189  0.189  0.311  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  Ba  Ba2  1  0.811  0.811  0.689  1.0
  Mg  Mg3  1  0.500  0.500  0.000  1.0
  W  W4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.250  0.750  0.792  1.0
  O  O6  1  0.250  0.750  0.208  1.0
  O  O7  1  0.750  0.250  0.792  1.0
  O  O8  1  0.214  0.214  0.786  1.0
  O  O9  1  0.750  0.250  0.208  1.0
  O  O10  1  0.786  0.786  0.214  1.0
[/CIF]
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