The material structure described by Ba3MgWO6 is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(4), and two equivalent O(2) atoms. W(1) is bonded in an octahedral geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one W(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Mg(1), and one W(1) atom to form a mixture of distorted face and corner-sharing OBa4MgW octahedra. The corner-sharing octahedral tilt angles range from 12-61°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one W(1) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Mg(1), and one W(1) atom to form a mixture of distorted face and corner-sharing OBa4MgW octahedra. The corner-sharing octahedral tilt angles range from 11-61°. is represented by the CIF file [CIF]
data_Ba3MgWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.634
_cell_length_b   7.654
_cell_length_c   7.654
_cell_angle_alpha   46.554
_cell_angle_beta   46.604
_cell_angle_gamma   46.604
_symmetry_Int_Tables_number   1
_cell_volume   215.566
_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  0.296  0.300  0.300  1.0
  Ba  Ba1  1  0.505  0.508  0.508  1.0
  Ba  Ba2  1  0.711  0.712  0.712  1.0
  Mg  Mg3  1  0.124  0.124  0.124  1.0
  W  W4  1  0.989  0.990  0.990  1.0
  O  O5  1  0.259  0.786  0.786  1.0
  O  O6  1  0.206  0.760  0.205  1.0
  O  O7  1  0.786  0.260  0.785  1.0
  O  O8  1  0.206  0.205  0.760  1.0
  O  O9  1  0.759  0.205  0.205  1.0
  O  O10  1  0.786  0.785  0.260  1.0
[/CIF]
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The material structure described by Ba3MgWO6 is Krennerite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Mg(1), one O(4), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(4), and two equivalent O(2) atoms. W(1) is bonded in an octahedral geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one W(1) atom. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Mg(1), and one W(1) atom to form a mixture of distorted face and corner-sharing OBa4MgW octahedra. The corner-sharing octahedral tilt angles range from 12-61°. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one W(1) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Mg(1), and one W(1) atom to form a mixture of distorted face and corner-sharing OBa4MgW octahedra. The corner-sharing octahedral tilt angles range from 11-61°. is represented by the CIF file [CIF]
data_Ba3MgWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.634
_cell_length_b   7.654
_cell_length_c   7.654
_cell_angle_alpha   46.554
_cell_angle_beta   46.604
_cell_angle_gamma   46.604
_symmetry_Int_Tables_number   1
_cell_volume   215.566
_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  0.296  0.300  0.300  1.0
  Ba  Ba1  1  0.505  0.508  0.508  1.0
  Ba  Ba2  1  0.711  0.712  0.712  1.0
  Mg  Mg3  1  0.124  0.124  0.124  1.0
  W  W4  1  0.989  0.990  0.990  1.0
  O  O5  1  0.259  0.786  0.786  1.0
  O  O6  1  0.206  0.760  0.205  1.0
  O  O7  1  0.786  0.260  0.785  1.0
  O  O8  1  0.206  0.205  0.760  1.0
  O  O9  1  0.759  0.205  0.205  1.0
  O  O10  1  0.786  0.785  0.260  1.0
[/CIF]
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