The material structure described by TmMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 8-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 Tm site, Tm(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and one Br(2) 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 bent 150 degrees geometry to one Tm(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Tm(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tm(1), one Tm(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Tm(1), one Tm(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tm(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Tm(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tm(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Tm(1), one Tm(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent Tm(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Tm(1) and one Tm(2) atom. is represented by the CIF card [CIF]
data_TmMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.935
_cell_length_b   7.231
_cell_length_c   10.856
_cell_angle_alpha   103.519
_cell_angle_beta   107.721
_cell_angle_gamma   94.679
_symmetry_Int_Tables_number   1
_cell_volume   497.321
_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
  Tm  Tm0  1  0.658  0.107  0.730  1.0
  Tm  Tm1  1  0.342  0.893  0.270  1.0
  Tm  Tm2  1  0.383  0.662  0.768  1.0
  Tm  Tm3  1  0.617  0.338  0.232  1.0
  Mo  Mo4  1  0.729  0.814  0.134  1.0
  Mo  Mo5  1  0.271  0.186  0.866  1.0
  Mo  Mo6  1  0.773  0.588  0.627  1.0
  Mo  Mo7  1  0.227  0.412  0.373  1.0
  Br  Br8  1  0.263  0.002  0.520  1.0
  Br  Br9  1  0.737  0.998  0.480  1.0
  Br  Br10  1  0.190  0.719  0.983  1.0
  Br  Br11  1  0.810  0.281  0.017  1.0
  O  O12  1  0.660  0.731  0.957  1.0
  O  O13  1  0.340  0.269  0.043  1.0
  O  O14  1  0.001  0.880  0.206  1.0
  O  O15  1  0.999  0.120  0.794  1.0
  O  O16  1  0.638  0.633  0.201  1.0
  O  O17  1  0.362  0.367  0.799  1.0
  O  O18  1  0.404  0.986  0.816  1.0
  O  O19  1  0.596  0.014  0.184  1.0
  O  O20  1  0.042  0.653  0.670  1.0
  O  O21  1  0.958  0.347  0.330  1.0
  O  O22  1  0.725  0.400  0.699  1.0
  O  O23  1  0.275  0.600  0.301  1.0
  O  O24  1  0.668  0.504  0.448  1.0
  O  O25  1  0.332  0.496  0.552  1.0
  O  O26  1  0.655  0.787  0.703  1.0
  O  O27  1  0.345  0.213  0.297  1.0
[/CIF]
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The material structure described by TmMoO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Tm sites. In the first Tm site, Tm(1) is bonded in a 8-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 Tm site, Tm(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and one Br(2) 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 bent 150 degrees geometry to one Tm(2) and one Mo(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Tm(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tm(1), one Tm(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Tm(1), one Tm(2), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tm(2) and one Mo(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Tm(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tm(2) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Tm(1), one Tm(2), and one Mo(2) atom. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a water-like geometry to two equivalent Tm(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Tm(1) and one Tm(2) atom. is represented by the CIF card [CIF]
data_TmMoBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.935
_cell_length_b   7.231
_cell_length_c   10.856
_cell_angle_alpha   103.519
_cell_angle_beta   107.721
_cell_angle_gamma   94.679
_symmetry_Int_Tables_number   1
_cell_volume   497.321
_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
  Tm  Tm0  1  0.658  0.107  0.730  1.0
  Tm  Tm1  1  0.342  0.893  0.270  1.0
  Tm  Tm2  1  0.383  0.662  0.768  1.0
  Tm  Tm3  1  0.617  0.338  0.232  1.0
  Mo  Mo4  1  0.729  0.814  0.134  1.0
  Mo  Mo5  1  0.271  0.186  0.866  1.0
  Mo  Mo6  1  0.773  0.588  0.627  1.0
  Mo  Mo7  1  0.227  0.412  0.373  1.0
  Br  Br8  1  0.263  0.002  0.520  1.0
  Br  Br9  1  0.737  0.998  0.480  1.0
  Br  Br10  1  0.190  0.719  0.983  1.0
  Br  Br11  1  0.810  0.281  0.017  1.0
  O  O12  1  0.660  0.731  0.957  1.0
  O  O13  1  0.340  0.269  0.043  1.0
  O  O14  1  0.001  0.880  0.206  1.0
  O  O15  1  0.999  0.120  0.794  1.0
  O  O16  1  0.638  0.633  0.201  1.0
  O  O17  1  0.362  0.367  0.799  1.0
  O  O18  1  0.404  0.986  0.816  1.0
  O  O19  1  0.596  0.014  0.184  1.0
  O  O20  1  0.042  0.653  0.670  1.0
  O  O21  1  0.958  0.347  0.330  1.0
  O  O22  1  0.725  0.400  0.699  1.0
  O  O23  1  0.275  0.600  0.301  1.0
  O  O24  1  0.668  0.504  0.448  1.0
  O  O25  1  0.332  0.496  0.552  1.0
  O  O26  1  0.655  0.787  0.703  1.0
  O  O27  1  0.345  0.213  0.297  1.0
[/CIF]
.