The crystal structure described by Cs2HfBr6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Hf(1)Br6 octahedra. Hf(1) is bonded to six equivalent Br(1) atoms to form HfBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Hf(1) atom. is represented by the CIF card [CIF]
data_Cs2HfBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.753
_cell_length_b   7.753
_cell_length_c   7.753
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   329.572
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Hf  Hf2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.762  0.238  0.762  1.0
  Br  Br4  1  0.238  0.238  0.762  1.0
  Br  Br5  1  0.762  0.762  0.238  1.0
  Br  Br6  1  0.238  0.762  0.238  1.0
  Br  Br7  1  0.238  0.762  0.762  1.0
  Br  Br8  1  0.762  0.238  0.238  1.0
[/CIF]
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The crystal structure described by Cs2HfBr6 crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Hf(1)Br6 octahedra. Hf(1) is bonded to six equivalent Br(1) atoms to form HfBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Hf(1) atom. is represented by the CIF card [CIF]
data_Cs2HfBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.753
_cell_length_b   7.753
_cell_length_c   7.753
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   329.572
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Hf  Hf2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.762  0.238  0.762  1.0
  Br  Br4  1  0.238  0.238  0.762  1.0
  Br  Br5  1  0.762  0.762  0.238  1.0
  Br  Br6  1  0.238  0.762  0.238  1.0
  Br  Br7  1  0.238  0.762  0.762  1.0
  Br  Br8  1  0.762  0.238  0.238  1.0
[/CIF]
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