The crystal structure described by Bi2MoO6 crystallizes in the orthorhombic Pca2_1 space group. Mo(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(5) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Bi(2) atoms. In the fifth O site, O(5) is bonded to four equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O site, O(6) is bonded to four equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. is represented by the CIF file [CIF]
data_Bi2MoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.527
_cell_length_b   5.528
_cell_length_c   16.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   497.973
_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
  Bi  Bi0  1  0.476  0.056  0.423  1.0
  Bi  Bi1  1  0.023  0.040  0.923  1.0
  Bi  Bi2  1  0.524  0.556  0.577  1.0
  Bi  Bi3  1  0.477  0.540  0.923  1.0
  Bi  Bi4  1  0.977  0.540  0.077  1.0
  Bi  Bi5  1  0.523  0.040  0.077  1.0
  Bi  Bi6  1  0.024  0.556  0.423  1.0
  Bi  Bi7  1  0.976  0.056  0.577  1.0
  Mo  Mo8  1  0.493  0.027  0.750  1.0
  Mo  Mo9  1  0.993  0.027  0.250  1.0
  Mo  Mo10  1  0.507  0.527  0.250  1.0
  Mo  Mo11  1  0.007  0.527  0.750  1.0
  O  O12  1  0.914  0.447  0.645  1.0
  O  O13  1  0.776  0.685  0.273  1.0
  O  O14  1  0.697  0.261  0.774  1.0
  O  O15  1  0.423  0.929  0.857  1.0
  O  O16  1  0.261  0.775  0.501  1.0
  O  O17  1  0.762  0.258  0.999  1.0
  O  O18  1  0.761  0.775  0.499  1.0
  O  O19  1  0.239  0.275  0.501  1.0
  O  O20  1  0.197  0.261  0.226  1.0
  O  O21  1  0.724  0.185  0.273  1.0
  O  O22  1  0.224  0.185  0.727  1.0
  O  O23  1  0.077  0.429  0.857  1.0
  O  O24  1  0.086  0.947  0.355  1.0
  O  O25  1  0.577  0.429  0.143  1.0
  O  O26  1  0.262  0.258  0.001  1.0
  O  O27  1  0.923  0.929  0.143  1.0
  O  O28  1  0.803  0.761  0.774  1.0
  O  O29  1  0.276  0.685  0.727  1.0
  O  O30  1  0.303  0.761  0.226  1.0
  O  O31  1  0.738  0.758  0.999  1.0
  O  O32  1  0.739  0.275  0.499  1.0
  O  O33  1  0.586  0.947  0.645  1.0
  O  O34  1  0.238  0.758  0.001  1.0
  O  O35  1  0.414  0.447  0.355  1.0
[/CIF]
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The crystal structure described by Bi2MoO6 crystallizes in the orthorhombic Pca2_1 space group. Mo(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 23-35°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(5) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent Bi(2) atoms. In the fifth O site, O(5) is bonded to four equivalent Bi(1) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O site, O(6) is bonded to four equivalent Bi(2) atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. is represented by the CIF file [CIF]
data_Bi2MoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.527
_cell_length_b   5.528
_cell_length_c   16.298
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   497.973
_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
  Bi  Bi0  1  0.476  0.056  0.423  1.0
  Bi  Bi1  1  0.023  0.040  0.923  1.0
  Bi  Bi2  1  0.524  0.556  0.577  1.0
  Bi  Bi3  1  0.477  0.540  0.923  1.0
  Bi  Bi4  1  0.977  0.540  0.077  1.0
  Bi  Bi5  1  0.523  0.040  0.077  1.0
  Bi  Bi6  1  0.024  0.556  0.423  1.0
  Bi  Bi7  1  0.976  0.056  0.577  1.0
  Mo  Mo8  1  0.493  0.027  0.750  1.0
  Mo  Mo9  1  0.993  0.027  0.250  1.0
  Mo  Mo10  1  0.507  0.527  0.250  1.0
  Mo  Mo11  1  0.007  0.527  0.750  1.0
  O  O12  1  0.914  0.447  0.645  1.0
  O  O13  1  0.776  0.685  0.273  1.0
  O  O14  1  0.697  0.261  0.774  1.0
  O  O15  1  0.423  0.929  0.857  1.0
  O  O16  1  0.261  0.775  0.501  1.0
  O  O17  1  0.762  0.258  0.999  1.0
  O  O18  1  0.761  0.775  0.499  1.0
  O  O19  1  0.239  0.275  0.501  1.0
  O  O20  1  0.197  0.261  0.226  1.0
  O  O21  1  0.724  0.185  0.273  1.0
  O  O22  1  0.224  0.185  0.727  1.0
  O  O23  1  0.077  0.429  0.857  1.0
  O  O24  1  0.086  0.947  0.355  1.0
  O  O25  1  0.577  0.429  0.143  1.0
  O  O26  1  0.262  0.258  0.001  1.0
  O  O27  1  0.923  0.929  0.143  1.0
  O  O28  1  0.803  0.761  0.774  1.0
  O  O29  1  0.276  0.685  0.727  1.0
  O  O30  1  0.303  0.761  0.226  1.0
  O  O31  1  0.738  0.758  0.999  1.0
  O  O32  1  0.739  0.275  0.499  1.0
  O  O33  1  0.586  0.947  0.645  1.0
  O  O34  1  0.238  0.758  0.001  1.0
  O  O35  1  0.414  0.447  0.355  1.0
[/CIF]
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