The material described by Y3O4Br crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), three equivalent O(2), and two equivalent Br(1) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Y(2) and two equivalent Y(1) atoms. Br(1) is bonded in a distorted square co-planar geometry to four equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Y3BrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.061
_cell_length_b   6.201
_cell_length_c   11.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.113
_symmetry_Int_Tables_number   1
_cell_volume   276.321
_cell_formula_units_Z   2
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
  Y  Y0  1  0.685  0.371  0.103  1.0
  Y  Y1  1  0.315  0.629  0.897  1.0
  Y  Y2  1  0.315  0.629  0.603  1.0
  Y  Y3  1  0.685  0.371  0.397  1.0
  Y  Y4  1  0.382  0.763  0.250  1.0
  Y  Y5  1  0.618  0.237  0.750  1.0
  Br  Br6  1  0.000  0.000  0.000  1.0
  Br  Br7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.809  0.617  0.250  1.0
  O  O9  1  0.730  0.460  0.589  1.0
  O  O10  1  0.730  0.460  0.911  1.0
  O  O11  1  0.191  0.383  0.750  1.0
  O  O12  1  0.270  0.540  0.411  1.0
  O  O13  1  0.566  0.133  0.250  1.0
  O  O14  1  0.434  0.867  0.750  1.0
  O  O15  1  0.270  0.540  0.089  1.0
[/CIF]
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The material described by Y3O4Br crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), three equivalent O(2), and two equivalent Br(1) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent Y(1) atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O site, O(3) is bonded in a trigonal planar geometry to one Y(2) and two equivalent Y(1) atoms. Br(1) is bonded in a distorted square co-planar geometry to four equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_Y3BrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.061
_cell_length_b   6.201
_cell_length_c   11.614
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   109.113
_symmetry_Int_Tables_number   1
_cell_volume   276.321
_cell_formula_units_Z   2
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
  Y  Y0  1  0.685  0.371  0.103  1.0
  Y  Y1  1  0.315  0.629  0.897  1.0
  Y  Y2  1  0.315  0.629  0.603  1.0
  Y  Y3  1  0.685  0.371  0.397  1.0
  Y  Y4  1  0.382  0.763  0.250  1.0
  Y  Y5  1  0.618  0.237  0.750  1.0
  Br  Br6  1  0.000  0.000  0.000  1.0
  Br  Br7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.809  0.617  0.250  1.0
  O  O9  1  0.730  0.460  0.589  1.0
  O  O10  1  0.730  0.460  0.911  1.0
  O  O11  1  0.191  0.383  0.750  1.0
  O  O12  1  0.270  0.540  0.411  1.0
  O  O13  1  0.566  0.133  0.250  1.0
  O  O14  1  0.434  0.867  0.750  1.0
  O  O15  1  0.270  0.540  0.089  1.0
[/CIF]
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