The material described by Cs2ScAgCl6 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 Sc(1)Cl6 octahedra, and faces with four equivalent Ag(1)Cl6 octahedra. Sc(1) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent Ag(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent Cl(1) atoms to form AgCl6 octahedra that share corners with six equivalent Sc(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 Sc(1), and one Ag(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4ScAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Cs2ScAgCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.496
_cell_length_b   7.496
_cell_length_c   7.496
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   297.883
_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
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  Ag  Ag3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.763  0.237  0.237  1.0
  Cl  Cl5  1  0.237  0.237  0.763  1.0
  Cl  Cl6  1  0.237  0.763  0.763  1.0
  Cl  Cl7  1  0.237  0.763  0.237  1.0
  Cl  Cl8  1  0.763  0.237  0.763  1.0
  Cl  Cl9  1  0.763  0.763  0.237  1.0
[/CIF]
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The material described by Cs2ScAgCl6 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 Sc(1)Cl6 octahedra, and faces with four equivalent Ag(1)Cl6 octahedra. Sc(1) is bonded to six equivalent Cl(1) atoms to form ScCl6 octahedra that share corners with six equivalent Ag(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. Ag(1) is bonded to six equivalent Cl(1) atoms to form AgCl6 octahedra that share corners with six equivalent Sc(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 Sc(1), and one Ag(1) atom to form a mixture of distorted face, corner, and edge-sharing ClCs4ScAg octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Cs2ScAgCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.496
_cell_length_b   7.496
_cell_length_c   7.496
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   297.883
_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
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  Ag  Ag3  1  0.500  0.500  0.500  1.0
  Cl  Cl4  1  0.763  0.237  0.237  1.0
  Cl  Cl5  1  0.237  0.237  0.763  1.0
  Cl  Cl6  1  0.237  0.763  0.763  1.0
  Cl  Cl7  1  0.237  0.763  0.237  1.0
  Cl  Cl8  1  0.763  0.237  0.763  1.0
  Cl  Cl9  1  0.763  0.763  0.237  1.0
[/CIF]
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