The material described by KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(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 30-33°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Dy(1) atoms. In the second Br site, Br(2) is bonded to two equivalent K(1) and two equivalent Dy(1) atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids. is represented by the CIF file [CIF]
data_KDyBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.644
_cell_length_b   8.073
_cell_length_c   11.057
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   682.280
_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
  K  K0  1  0.029  0.427  0.250  1.0
  K  K1  1  0.971  0.573  0.750  1.0
  K  K2  1  0.529  0.073  0.750  1.0
  K  K3  1  0.471  0.927  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  0.301  0.204  0.046  1.0
  Br  Br9  1  0.699  0.796  0.954  1.0
  Br  Br10  1  0.801  0.296  0.954  1.0
  Br  Br11  1  0.699  0.796  0.546  1.0
  Br  Br12  1  0.199  0.704  0.046  1.0
  Br  Br13  1  0.301  0.204  0.454  1.0
  Br  Br14  1  0.199  0.704  0.454  1.0
  Br  Br15  1  0.801  0.296  0.546  1.0
  Br  Br16  1  0.603  0.526  0.250  1.0
  Br  Br17  1  0.397  0.474  0.750  1.0
  Br  Br18  1  0.103  0.974  0.750  1.0
  Br  Br19  1  0.897  0.026  0.250  1.0
[/CIF]
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The material described by KDyBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(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 30-33°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Dy(1) atoms. In the second Br site, Br(2) is bonded to two equivalent K(1) and two equivalent Dy(1) atoms to form distorted corner-sharing BrK2Dy2 trigonal pyramids. is represented by the CIF file [CIF]
data_KDyBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.644
_cell_length_b   8.073
_cell_length_c   11.057
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   682.280
_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
  K  K0  1  0.029  0.427  0.250  1.0
  K  K1  1  0.971  0.573  0.750  1.0
  K  K2  1  0.529  0.073  0.750  1.0
  K  K3  1  0.471  0.927  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  0.301  0.204  0.046  1.0
  Br  Br9  1  0.699  0.796  0.954  1.0
  Br  Br10  1  0.801  0.296  0.954  1.0
  Br  Br11  1  0.699  0.796  0.546  1.0
  Br  Br12  1  0.199  0.704  0.046  1.0
  Br  Br13  1  0.301  0.204  0.454  1.0
  Br  Br14  1  0.199  0.704  0.454  1.0
  Br  Br15  1  0.801  0.296  0.546  1.0
  Br  Br16  1  0.603  0.526  0.250  1.0
  Br  Br17  1  0.397  0.474  0.750  1.0
  Br  Br18  1  0.103  0.974  0.750  1.0
  Br  Br19  1  0.897  0.026  0.250  1.0
[/CIF]
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