The material structure described by MgWOBr4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form distorted MgBr4 tetrahedra that share corners with four equivalent W(1)Br4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. W(1) is bonded to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms to form distorted WBr4O2 octahedra that share corners with two equivalent W(1)Br4O2 octahedra and corners with four equivalent Mg(1)Br4 tetrahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent W(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one W(1) atom. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one W(1) atom. is represented by the CIF file [CIF]
data_MgWBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   6.976
_cell_length_c   6.977
_cell_angle_alpha   85.465
_cell_angle_beta   73.631
_cell_angle_gamma   73.630
_symmetry_Int_Tables_number   1
_cell_volume   176.219
_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
  Mg  Mg0  1  0.269  0.500  0.500  1.0
  W  W1  1  0.016  0.000  0.000  1.0
  Br  Br2  1  0.336  0.809  0.650  1.0
  Br  Br3  1  0.795  0.191  0.350  1.0
  Br  Br4  1  0.051  0.650  0.191  1.0
  Br  Br5  1  0.892  0.350  0.809  1.0
  O  O6  1  0.516  0.000  0.000  1.0
[/CIF]
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The material structure described by MgWOBr4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent Br(1) and two equivalent Br(2) atoms to form distorted MgBr4 tetrahedra that share corners with four equivalent W(1)Br4O2 octahedra. The corner-sharing octahedral tilt angles are 46°. W(1) is bonded to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms to form distorted WBr4O2 octahedra that share corners with two equivalent W(1)Br4O2 octahedra and corners with four equivalent Mg(1)Br4 tetrahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a linear geometry to two equivalent W(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one W(1) atom. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one W(1) atom. is represented by the CIF file [CIF]
data_MgWBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   6.976
_cell_length_c   6.977
_cell_angle_alpha   85.465
_cell_angle_beta   73.631
_cell_angle_gamma   73.630
_symmetry_Int_Tables_number   1
_cell_volume   176.219
_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
  Mg  Mg0  1  0.269  0.500  0.500  1.0
  W  W1  1  0.016  0.000  0.000  1.0
  Br  Br2  1  0.336  0.809  0.650  1.0
  Br  Br3  1  0.795  0.191  0.350  1.0
  Br  Br4  1  0.051  0.650  0.191  1.0
  Br  Br5  1  0.892  0.350  0.809  1.0
  O  O6  1  0.516  0.000  0.000  1.0
[/CIF]
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