The material structure described by Ca2AsI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent As(1) and three equivalent I(1) atoms to form a mixture of edge and corner-sharing CaAs3I3 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Ca(1) atoms to form AsCa6 octahedra that share corners with six equivalent I(1)Ca6 octahedra, edges with six equivalent As(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 12°. I(1) is bonded to six equivalent Ca(1) atoms to form ICa6 octahedra that share corners with six equivalent As(1)Ca6 octahedra, edges with six equivalent As(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Ca2AsI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.871
_cell_length_b   7.871
_cell_length_c   7.871
_cell_angle_alpha   32.434
_cell_angle_beta   32.434
_cell_angle_gamma   32.434
_symmetry_Int_Tables_number   1
_cell_volume   124.724
_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
  Ca  Ca0  1  0.231  0.231  0.231  1.0
  Ca  Ca1  1  0.769  0.769  0.769  1.0
  As  As2  1  0.500  0.500  0.500  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Ca2AsI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent As(1) and three equivalent I(1) atoms to form a mixture of edge and corner-sharing CaAs3I3 octahedra. The corner-sharing octahedra are not tilted. As(1) is bonded to six equivalent Ca(1) atoms to form AsCa6 octahedra that share corners with six equivalent I(1)Ca6 octahedra, edges with six equivalent As(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 12°. I(1) is bonded to six equivalent Ca(1) atoms to form ICa6 octahedra that share corners with six equivalent As(1)Ca6 octahedra, edges with six equivalent As(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 12°. is represented by the CIF card [CIF]
data_Ca2AsI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.871
_cell_length_b   7.871
_cell_length_c   7.871
_cell_angle_alpha   32.434
_cell_angle_beta   32.434
_cell_angle_gamma   32.434
_symmetry_Int_Tables_number   1
_cell_volume   124.724
_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
  Ca  Ca0  1  0.231  0.231  0.231  1.0
  Ca  Ca1  1  0.769  0.769  0.769  1.0
  As  As2  1  0.500  0.500  0.500  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
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