The material described by CeMoO4Br crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and three equivalent Br(1) atoms. Mo(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing MoO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ce(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(1) and one Mo(1) atom. Br(1) is bonded in a 3-coordinate geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   7.563
_cell_length_c   10.152
_cell_angle_alpha   89.773
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.987
_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
  Ce  Ce0  1  0.200  0.623  0.773  1.0
  Ce  Ce1  1  0.300  0.123  0.773  1.0
  Ce  Ce2  1  0.800  0.377  0.227  1.0
  Ce  Ce3  1  0.700  0.877  0.227  1.0
  Mo  Mo4  1  0.749  0.376  0.644  1.0
  Mo  Mo5  1  0.751  0.876  0.644  1.0
  Mo  Mo6  1  0.251  0.624  0.356  1.0
  Mo  Mo7  1  0.249  0.124  0.356  1.0
  Br  Br8  1  0.242  0.379  0.014  1.0
  Br  Br9  1  0.258  0.879  0.014  1.0
  Br  Br10  1  0.758  0.621  0.986  1.0
  Br  Br11  1  0.742  0.121  0.986  1.0
  O  O12  1  0.740  0.377  0.471  1.0
  O  O13  1  0.760  0.877  0.471  1.0
  O  O14  1  0.851  0.625  0.675  1.0
  O  O15  1  0.649  0.125  0.675  1.0
  O  O16  1  0.033  0.333  0.730  1.0
  O  O17  1  0.467  0.833  0.730  1.0
  O  O18  1  0.035  0.917  0.735  1.0
  O  O19  1  0.465  0.417  0.735  1.0
  O  O20  1  0.260  0.623  0.529  1.0
  O  O21  1  0.240  0.123  0.529  1.0
  O  O22  1  0.149  0.375  0.325  1.0
  O  O23  1  0.351  0.875  0.325  1.0
  O  O24  1  0.967  0.667  0.270  1.0
  O  O25  1  0.533  0.167  0.270  1.0
  O  O26  1  0.965  0.083  0.265  1.0
  O  O27  1  0.535  0.583  0.265  1.0
[/CIF]
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The material described by CeMoO4Br crystallizes in the monoclinic P2_1/c space group. Ce(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), two equivalent O(4), and three equivalent Br(1) atoms. Mo(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form corner-sharing MoO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ce(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ce(1) and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce(1) and one Mo(1) atom. Br(1) is bonded in a 3-coordinate geometry to three equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.004
_cell_length_b   7.563
_cell_length_c   10.152
_cell_angle_alpha   89.773
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   460.987
_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
  Ce  Ce0  1  0.200  0.623  0.773  1.0
  Ce  Ce1  1  0.300  0.123  0.773  1.0
  Ce  Ce2  1  0.800  0.377  0.227  1.0
  Ce  Ce3  1  0.700  0.877  0.227  1.0
  Mo  Mo4  1  0.749  0.376  0.644  1.0
  Mo  Mo5  1  0.751  0.876  0.644  1.0
  Mo  Mo6  1  0.251  0.624  0.356  1.0
  Mo  Mo7  1  0.249  0.124  0.356  1.0
  Br  Br8  1  0.242  0.379  0.014  1.0
  Br  Br9  1  0.258  0.879  0.014  1.0
  Br  Br10  1  0.758  0.621  0.986  1.0
  Br  Br11  1  0.742  0.121  0.986  1.0
  O  O12  1  0.740  0.377  0.471  1.0
  O  O13  1  0.760  0.877  0.471  1.0
  O  O14  1  0.851  0.625  0.675  1.0
  O  O15  1  0.649  0.125  0.675  1.0
  O  O16  1  0.033  0.333  0.730  1.0
  O  O17  1  0.467  0.833  0.730  1.0
  O  O18  1  0.035  0.917  0.735  1.0
  O  O19  1  0.465  0.417  0.735  1.0
  O  O20  1  0.260  0.623  0.529  1.0
  O  O21  1  0.240  0.123  0.529  1.0
  O  O22  1  0.149  0.375  0.325  1.0
  O  O23  1  0.351  0.875  0.325  1.0
  O  O24  1  0.967  0.667  0.270  1.0
  O  O25  1  0.533  0.167  0.270  1.0
  O  O26  1  0.965  0.083  0.265  1.0
  O  O27  1  0.535  0.583  0.265  1.0
[/CIF]
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