The material described by YbMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(8), one Br(2), and two equivalent Br(1) atoms. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Yb(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Yb(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Yb(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Yb(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Yb(1) and one Br(1) atom. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one Yb(1) atom. is represented by the CIF card [CIF]
data_YbMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.759
_cell_length_b   7.056
_cell_length_c   11.922
_cell_angle_alpha   105.569
_cell_angle_beta   103.567
_cell_angle_gamma   88.659
_symmetry_Int_Tables_number   1
_cell_volume   531.894
_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
  Yb  Yb0  1  0.903  0.866  0.241  1.0
  Yb  Yb1  1  0.097  0.134  0.759  1.0
  Yb  Yb2  1  0.659  0.368  0.257  1.0
  Yb  Yb3  1  0.341  0.632  0.743  1.0
  Mo  Mo4  1  0.577  0.186  0.871  1.0
  Mo  Mo5  1  0.423  0.814  0.129  1.0
  Mo  Mo6  1  0.146  0.418  0.378  1.0
  Mo  Mo7  1  0.854  0.582  0.622  1.0
  Br  Br8  1  0.666  0.034  0.500  1.0
  Br  Br9  1  0.334  0.966  0.500  1.0
  Br  Br10  1  0.225  0.293  0.023  1.0
  Br  Br11  1  0.775  0.707  0.977  1.0
  O  O12  1  0.615  0.277  0.034  1.0
  O  O13  1  0.385  0.723  0.966  1.0
  O  O14  1  0.813  0.146  0.829  1.0
  O  O15  1  0.187  0.854  0.171  1.0
  O  O16  1  0.417  0.340  0.793  1.0
  O  O17  1  0.583  0.660  0.207  1.0
  O  O18  1  0.588  0.031  0.187  1.0
  O  O19  1  0.412  0.969  0.813  1.0
  O  O20  1  0.370  0.367  0.325  1.0
  O  O21  1  0.630  0.633  0.675  1.0
  O  O22  1  0.006  0.600  0.311  1.0
  O  O23  1  0.994  0.400  0.689  1.0
  O  O24  1  0.218  0.496  0.537  1.0
  O  O25  1  0.782  0.504  0.463  1.0
  O  O26  1  0.974  0.198  0.320  1.0
  O  O27  1  0.026  0.802  0.680  1.0
[/CIF]
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The material described by YbMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(8), one Br(2), and two equivalent Br(1) atoms. In the second Yb site, Yb(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Mo site, Mo(2) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Yb(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Yb(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Yb(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Yb(1), one Yb(2), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Yb(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Yb(1), one Yb(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to two equivalent Yb(1) and one Br(1) atom. In the second Br site, Br(2) is bonded in a 1-coordinate geometry to one Yb(1) atom. is represented by the CIF card [CIF]
data_YbMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.759
_cell_length_b   7.056
_cell_length_c   11.922
_cell_angle_alpha   105.569
_cell_angle_beta   103.567
_cell_angle_gamma   88.659
_symmetry_Int_Tables_number   1
_cell_volume   531.894
_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
  Yb  Yb0  1  0.903  0.866  0.241  1.0
  Yb  Yb1  1  0.097  0.134  0.759  1.0
  Yb  Yb2  1  0.659  0.368  0.257  1.0
  Yb  Yb3  1  0.341  0.632  0.743  1.0
  Mo  Mo4  1  0.577  0.186  0.871  1.0
  Mo  Mo5  1  0.423  0.814  0.129  1.0
  Mo  Mo6  1  0.146  0.418  0.378  1.0
  Mo  Mo7  1  0.854  0.582  0.622  1.0
  Br  Br8  1  0.666  0.034  0.500  1.0
  Br  Br9  1  0.334  0.966  0.500  1.0
  Br  Br10  1  0.225  0.293  0.023  1.0
  Br  Br11  1  0.775  0.707  0.977  1.0
  O  O12  1  0.615  0.277  0.034  1.0
  O  O13  1  0.385  0.723  0.966  1.0
  O  O14  1  0.813  0.146  0.829  1.0
  O  O15  1  0.187  0.854  0.171  1.0
  O  O16  1  0.417  0.340  0.793  1.0
  O  O17  1  0.583  0.660  0.207  1.0
  O  O18  1  0.588  0.031  0.187  1.0
  O  O19  1  0.412  0.969  0.813  1.0
  O  O20  1  0.370  0.367  0.325  1.0
  O  O21  1  0.630  0.633  0.675  1.0
  O  O22  1  0.006  0.600  0.311  1.0
  O  O23  1  0.994  0.400  0.689  1.0
  O  O24  1  0.218  0.496  0.537  1.0
  O  O25  1  0.782  0.504  0.463  1.0
  O  O26  1  0.974  0.198  0.320  1.0
  O  O27  1  0.026  0.802  0.680  1.0
[/CIF]
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