The material described by RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Dy(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Dy(1) atoms. In the second Br site, Br(2) is bonded in a distorted square co-planar geometry to two equivalent Rb(1) and two equivalent Dy(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbDyBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.700
_cell_length_b   8.236
_cell_length_c   11.259
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   713.998
_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
  Rb  Rb0  1  0.030  0.431  0.250  1.0
  Rb  Rb1  1  0.970  0.569  0.750  1.0
  Rb  Rb2  1  0.530  0.069  0.750  1.0
  Rb  Rb3  1  0.470  0.931  0.250  1.0
  Dy  Dy4  1  0.000  0.000  0.000  1.0
  Dy  Dy5  1  0.500  0.500  0.000  1.0
  Dy  Dy6  1  0.000  0.000  0.500  1.0
  Dy  Dy7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.292  0.213  0.034  1.0
  Br  Br9  1  0.708  0.787  0.966  1.0
  Br  Br10  1  0.792  0.287  0.966  1.0
  Br  Br11  1  0.708  0.787  0.534  1.0
  Br  Br12  1  0.208  0.713  0.034  1.0
  Br  Br13  1  0.292  0.213  0.466  1.0
  Br  Br14  1  0.208  0.713  0.466  1.0
  Br  Br15  1  0.792  0.287  0.534  1.0
  Br  Br16  1  0.580  0.511  0.250  1.0
  Br  Br17  1  0.420  0.489  0.750  1.0
  Br  Br18  1  0.080  0.989  0.750  1.0
  Br  Br19  1  0.920  0.011  0.250  1.0
[/CIF]
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The material described by RbDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to two equivalent Br(2) and six equivalent Br(1) atoms. Dy(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing DyBr6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Rb(1) and two equivalent Dy(1) atoms. In the second Br site, Br(2) is bonded in a distorted square co-planar geometry to two equivalent Rb(1) and two equivalent Dy(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbDyBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.700
_cell_length_b   8.236
_cell_length_c   11.259
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   713.998
_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
  Rb  Rb0  1  0.030  0.431  0.250  1.0
  Rb  Rb1  1  0.970  0.569  0.750  1.0
  Rb  Rb2  1  0.530  0.069  0.750  1.0
  Rb  Rb3  1  0.470  0.931  0.250  1.0
  Dy  Dy4  1  0.000  0.000  0.000  1.0
  Dy  Dy5  1  0.500  0.500  0.000  1.0
  Dy  Dy6  1  0.000  0.000  0.500  1.0
  Dy  Dy7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.292  0.213  0.034  1.0
  Br  Br9  1  0.708  0.787  0.966  1.0
  Br  Br10  1  0.792  0.287  0.966  1.0
  Br  Br11  1  0.708  0.787  0.534  1.0
  Br  Br12  1  0.208  0.713  0.034  1.0
  Br  Br13  1  0.292  0.213  0.466  1.0
  Br  Br14  1  0.208  0.713  0.466  1.0
  Br  Br15  1  0.792  0.287  0.534  1.0
  Br  Br16  1  0.580  0.511  0.250  1.0
  Br  Br17  1  0.420  0.489  0.750  1.0
  Br  Br18  1  0.080  0.989  0.750  1.0
  Br  Br19  1  0.920  0.011  0.250  1.0
[/CIF]
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