The compound described by MgWO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted MgO4 trigonal pyramids that share corners with eight equivalent W(1)O6 octahedra and corners with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-82°. 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 W(1)O6 octahedra and corners with eight equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent W(1) atoms to form distorted corner-sharing OMg2W2 tetrahedra. is represented by the CIF file [CIF]
data_MgWO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   5.425
_cell_length_c   7.898
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.325
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.011  0.033  0.250  1.0
  Mg  Mg1  1  0.489  0.533  0.250  1.0
  Mg  Mg2  1  0.989  0.967  0.750  1.0
  Mg  Mg3  1  0.511  0.467  0.750  1.0
  W  W4  1  0.500  0.000  0.000  1.0
  W  W5  1  0.000  0.500  0.500  1.0
  W  W6  1  0.500  0.000  0.500  1.0
  W  W7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.668  0.322  0.428  1.0
  O  O9  1  0.832  0.822  0.072  1.0
  O  O10  1  0.332  0.678  0.572  1.0
  O  O11  1  0.168  0.178  0.928  1.0
  O  O12  1  0.168  0.178  0.572  1.0
  O  O13  1  0.332  0.678  0.928  1.0
  O  O14  1  0.832  0.822  0.428  1.0
  O  O15  1  0.668  0.322  0.072  1.0
  O  O16  1  0.127  0.405  0.250  1.0
  O  O17  1  0.373  0.905  0.250  1.0
  O  O18  1  0.627  0.095  0.750  1.0
  O  O19  1  0.873  0.595  0.750  1.0
[/CIF]
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The compound described by MgWO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted MgO4 trigonal pyramids that share corners with eight equivalent W(1)O6 octahedra and corners with two equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 62-82°. 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 W(1)O6 octahedra and corners with eight equivalent Mg(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent W(1) atoms to form distorted corner-sharing OMg2W2 tetrahedra. is represented by the CIF file [CIF]
data_MgWO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   5.425
_cell_length_c   7.898
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.325
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.011  0.033  0.250  1.0
  Mg  Mg1  1  0.489  0.533  0.250  1.0
  Mg  Mg2  1  0.989  0.967  0.750  1.0
  Mg  Mg3  1  0.511  0.467  0.750  1.0
  W  W4  1  0.500  0.000  0.000  1.0
  W  W5  1  0.000  0.500  0.500  1.0
  W  W6  1  0.500  0.000  0.500  1.0
  W  W7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.668  0.322  0.428  1.0
  O  O9  1  0.832  0.822  0.072  1.0
  O  O10  1  0.332  0.678  0.572  1.0
  O  O11  1  0.168  0.178  0.928  1.0
  O  O12  1  0.168  0.178  0.572  1.0
  O  O13  1  0.332  0.678  0.928  1.0
  O  O14  1  0.832  0.822  0.428  1.0
  O  O15  1  0.668  0.322  0.072  1.0
  O  O16  1  0.127  0.405  0.250  1.0
  O  O17  1  0.373  0.905  0.250  1.0
  O  O18  1  0.627  0.095  0.750  1.0
  O  O19  1  0.873  0.595  0.750  1.0
[/CIF]
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