The structure described by KYbBr3 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. Yb(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. 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 Yb(1) atoms. In the second Br site, Br(2) is bonded to two equivalent K(1) and two equivalent Yb(1) atoms to form distorted corner-sharing BrK2Yb2 trigonal pyramids. is represented by the CIF file [CIF]
data_KYbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.952
_cell_length_c   10.892
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.661
_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  0.026  0.425  0.250  1.0
  K  K1  1  0.974  0.575  0.750  1.0
  K  K2  1  0.526  0.075  0.750  1.0
  K  K3  1  0.474  0.925  0.250  1.0
  Yb  Yb4  1  0.000  0.000  0.000  1.0
  Yb  Yb5  1  0.500  0.500  0.000  1.0
  Yb  Yb6  1  0.000  0.000  0.500  1.0
  Yb  Yb7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.306  0.199  0.051  1.0
  Br  Br9  1  0.694  0.801  0.949  1.0
  Br  Br10  1  0.806  0.301  0.949  1.0
  Br  Br11  1  0.694  0.801  0.551  1.0
  Br  Br12  1  0.194  0.699  0.051  1.0
  Br  Br13  1  0.306  0.199  0.449  1.0
  Br  Br14  1  0.194  0.699  0.449  1.0
  Br  Br15  1  0.806  0.301  0.551  1.0
  Br  Br16  1  0.602  0.525  0.250  1.0
  Br  Br17  1  0.398  0.475  0.750  1.0
  Br  Br18  1  0.102  0.975  0.750  1.0
  Br  Br19  1  0.898  0.025  0.250  1.0
[/CIF]
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The structure described by KYbBr3 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. Yb(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. 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 Yb(1) atoms. In the second Br site, Br(2) is bonded to two equivalent K(1) and two equivalent Yb(1) atoms to form distorted corner-sharing BrK2Yb2 trigonal pyramids. is represented by the CIF file [CIF]
data_KYbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.535
_cell_length_b   7.952
_cell_length_c   10.892
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.661
_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  0.026  0.425  0.250  1.0
  K  K1  1  0.974  0.575  0.750  1.0
  K  K2  1  0.526  0.075  0.750  1.0
  K  K3  1  0.474  0.925  0.250  1.0
  Yb  Yb4  1  0.000  0.000  0.000  1.0
  Yb  Yb5  1  0.500  0.500  0.000  1.0
  Yb  Yb6  1  0.000  0.000  0.500  1.0
  Yb  Yb7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.306  0.199  0.051  1.0
  Br  Br9  1  0.694  0.801  0.949  1.0
  Br  Br10  1  0.806  0.301  0.949  1.0
  Br  Br11  1  0.694  0.801  0.551  1.0
  Br  Br12  1  0.194  0.699  0.051  1.0
  Br  Br13  1  0.306  0.199  0.449  1.0
  Br  Br14  1  0.194  0.699  0.449  1.0
  Br  Br15  1  0.806  0.301  0.551  1.0
  Br  Br16  1  0.602  0.525  0.250  1.0
  Br  Br17  1  0.398  0.475  0.750  1.0
  Br  Br18  1  0.102  0.975  0.750  1.0
  Br  Br19  1  0.898  0.025  0.250  1.0
[/CIF]
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