The material described by Cs2DyAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Dy(1)Cl6 octahedra, and faces with four equivalent Au(1)Cl6 octahedra. Dy(1) is bonded to six equivalent Cl(1) atoms to form DyCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Dy(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Dy(1), and one Au(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4DyAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2DyAuCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.686
_cell_length_b   7.686
_cell_length_c   7.686
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   321.000
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Dy  Dy2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.757  0.243  0.243  1.0
  Cl  Cl5  1  0.243  0.243  0.757  1.0
  Cl  Cl6  1  0.243  0.757  0.757  1.0
  Cl  Cl7  1  0.243  0.757  0.243  1.0
  Cl  Cl8  1  0.757  0.243  0.757  1.0
  Cl  Cl9  1  0.757  0.757  0.243  1.0
[/CIF]
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The material described by Cs2DyAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Cs(1) is bonded to twelve equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, faces with four equivalent Dy(1)Cl6 octahedra, and faces with four equivalent Au(1)Cl6 octahedra. Dy(1) is bonded to six equivalent Cl(1) atoms to form DyCl6 octahedra that share corners with six equivalent Au(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Au(1) is bonded to six equivalent Cl(1) atoms to form AuCl6 octahedra that share corners with six equivalent Dy(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded to four equivalent Cs(1), one Dy(1), and one Au(1) atom to form a mixture of distorted edge, face, and corner-sharing ClCs4DyAu octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2DyAuCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.686
_cell_length_b   7.686
_cell_length_c   7.686
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   321.000
_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  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Dy  Dy2  1  0.000  0.000  0.000  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.757  0.243  0.243  1.0
  Cl  Cl5  1  0.243  0.243  0.757  1.0
  Cl  Cl6  1  0.243  0.757  0.757  1.0
  Cl  Cl7  1  0.243  0.757  0.243  1.0
  Cl  Cl8  1  0.757  0.243  0.757  1.0
  Cl  Cl9  1  0.757  0.757  0.243  1.0
[/CIF]
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