The material structure described by Bi2MoO6 crystallizes in the orthorhombic Cmce space group. Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 20°. Bi(1) is bonded in a distorted pentagonal planar geometry to one O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Bi(1) atom. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2MoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.878
_cell_length_b   8.878
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.272
_symmetry_Int_Tables_number   1
_cell_volume   251.465
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.173  0.827  0.525  1.0
  Bi  Bi1  1  0.827  0.173  0.475  1.0
  Bi  Bi2  1  0.327  0.673  0.025  1.0
  Bi  Bi3  1  0.673  0.327  0.975  1.0
  Mo  Mo4  1  0.000  0.000  0.000  1.0
  Mo  Mo5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.890  0.110  0.081  1.0
  O  O7  1  0.610  0.390  0.581  1.0
  O  O8  1  0.999  0.501  0.250  1.0
  O  O9  1  0.770  0.730  0.250  1.0
  O  O10  1  0.001  0.499  0.750  1.0
  O  O11  1  0.730  0.770  0.750  1.0
  O  O12  1  0.390  0.610  0.419  1.0
  O  O13  1  0.230  0.270  0.750  1.0
  O  O14  1  0.270  0.230  0.250  1.0
  O  O15  1  0.110  0.890  0.919  1.0
  O  O16  1  0.501  0.999  0.750  1.0
  O  O17  1  0.499  0.001  0.250  1.0
[/CIF]
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The material structure described by Bi2MoO6 crystallizes in the orthorhombic Cmce space group. Mo(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 20°. Bi(1) is bonded in a distorted pentagonal planar geometry to one O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one Bi(1) atom. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Bi2MoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.878
_cell_length_b   8.878
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.272
_symmetry_Int_Tables_number   1
_cell_volume   251.465
_cell_formula_units_Z   2
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
  Bi  Bi0  1  0.173  0.827  0.525  1.0
  Bi  Bi1  1  0.827  0.173  0.475  1.0
  Bi  Bi2  1  0.327  0.673  0.025  1.0
  Bi  Bi3  1  0.673  0.327  0.975  1.0
  Mo  Mo4  1  0.000  0.000  0.000  1.0
  Mo  Mo5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.890  0.110  0.081  1.0
  O  O7  1  0.610  0.390  0.581  1.0
  O  O8  1  0.999  0.501  0.250  1.0
  O  O9  1  0.770  0.730  0.250  1.0
  O  O10  1  0.001  0.499  0.750  1.0
  O  O11  1  0.730  0.770  0.750  1.0
  O  O12  1  0.390  0.610  0.419  1.0
  O  O13  1  0.230  0.270  0.750  1.0
  O  O14  1  0.270  0.230  0.250  1.0
  O  O15  1  0.110  0.890  0.919  1.0
  O  O16  1  0.501  0.999  0.750  1.0
  O  O17  1  0.499  0.001  0.250  1.0
[/CIF]
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