The material described by GdWO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(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 Gd site, Gd(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 W sites. In the first W site, W(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 W site, W(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 Gd(2) and one W(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Gd(1) and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Gd(2) and one W(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one W(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Gd(2) and one W(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(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 Gd(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one Gd(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdWBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.950
_cell_length_b   7.311
_cell_length_c   11.096
_cell_angle_alpha   105.177
_cell_angle_beta   107.727
_cell_angle_gamma   93.062
_symmetry_Int_Tables_number   1
_cell_volume   512.857
_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
  Gd  Gd0  1  0.648  0.120  0.731  1.0
  Gd  Gd1  1  0.352  0.880  0.269  1.0
  Gd  Gd2  1  0.387  0.653  0.768  1.0
  Gd  Gd3  1  0.613  0.347  0.232  1.0
  W  W4  1  0.733  0.814  0.133  1.0
  W  W5  1  0.267  0.186  0.867  1.0
  W  W6  1  0.770  0.591  0.628  1.0
  W  W7  1  0.230  0.409  0.372  1.0
  Br  Br8  1  0.259  0.996  0.518  1.0
  Br  Br9  1  0.741  0.004  0.482  1.0
  Br  Br10  1  0.191  0.715  0.980  1.0
  Br  Br11  1  0.809  0.285  0.020  1.0
  O  O12  1  0.666  0.730  0.959  1.0
  O  O13  1  0.334  0.270  0.041  1.0
  O  O14  1  0.001  0.869  0.206  1.0
  O  O15  1  0.999  0.131  0.794  1.0
  O  O16  1  0.628  0.648  0.200  1.0
  O  O17  1  0.372  0.352  0.800  1.0
  O  O18  1  0.394  0.982  0.819  1.0
  O  O19  1  0.606  0.018  0.181  1.0
  O  O20  1  0.038  0.646  0.672  1.0
  O  O21  1  0.962  0.354  0.328  1.0
  O  O22  1  0.714  0.414  0.701  1.0
  O  O23  1  0.286  0.586  0.299  1.0
  O  O24  1  0.667  0.505  0.452  1.0
  O  O25  1  0.333  0.495  0.548  1.0
  O  O26  1  0.658  0.792  0.701  1.0
  O  O27  1  0.342  0.208  0.299  1.0
[/CIF]
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The material described by GdWO4Br crystallizes in the triclinic P-1 space group. There are two inequivalent Gd sites. In the first Gd site, Gd(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 Gd site, Gd(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 W sites. In the first W site, W(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 W site, W(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 Gd(2) and one W(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Gd(1) and one W(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Gd(2) and one W(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one W(2) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Gd(2) and one W(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one W(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 Gd(1) atoms. In the second Br site, Br(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one Gd(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_GdWBrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.950
_cell_length_b   7.311
_cell_length_c   11.096
_cell_angle_alpha   105.177
_cell_angle_beta   107.727
_cell_angle_gamma   93.062
_symmetry_Int_Tables_number   1
_cell_volume   512.857
_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
  Gd  Gd0  1  0.648  0.120  0.731  1.0
  Gd  Gd1  1  0.352  0.880  0.269  1.0
  Gd  Gd2  1  0.387  0.653  0.768  1.0
  Gd  Gd3  1  0.613  0.347  0.232  1.0
  W  W4  1  0.733  0.814  0.133  1.0
  W  W5  1  0.267  0.186  0.867  1.0
  W  W6  1  0.770  0.591  0.628  1.0
  W  W7  1  0.230  0.409  0.372  1.0
  Br  Br8  1  0.259  0.996  0.518  1.0
  Br  Br9  1  0.741  0.004  0.482  1.0
  Br  Br10  1  0.191  0.715  0.980  1.0
  Br  Br11  1  0.809  0.285  0.020  1.0
  O  O12  1  0.666  0.730  0.959  1.0
  O  O13  1  0.334  0.270  0.041  1.0
  O  O14  1  0.001  0.869  0.206  1.0
  O  O15  1  0.999  0.131  0.794  1.0
  O  O16  1  0.628  0.648  0.200  1.0
  O  O17  1  0.372  0.352  0.800  1.0
  O  O18  1  0.394  0.982  0.819  1.0
  O  O19  1  0.606  0.018  0.181  1.0
  O  O20  1  0.038  0.646  0.672  1.0
  O  O21  1  0.962  0.354  0.328  1.0
  O  O22  1  0.714  0.414  0.701  1.0
  O  O23  1  0.286  0.586  0.299  1.0
  O  O24  1  0.667  0.505  0.452  1.0
  O  O25  1  0.333  0.495  0.548  1.0
  O  O26  1  0.658  0.792  0.701  1.0
  O  O27  1  0.342  0.208  0.299  1.0
[/CIF]
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