The crystal structure described by Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent P(1) and three equivalent I(1) atoms to form a mixture of edge and corner-sharing CaP3I3 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to six equivalent Ca(1) atoms to form PCa6 octahedra that share corners with six equivalent I(1)Ca6 octahedra, edges with six equivalent P(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 13°. I(1) is bonded to six equivalent Ca(1) atoms to form ICa6 octahedra that share corners with six equivalent P(1)Ca6 octahedra, edges with six equivalent P(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_Ca2PI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.828
_cell_length_b   7.828
_cell_length_c   7.828
_cell_angle_alpha   31.967
_cell_angle_beta   31.967
_cell_angle_gamma   31.967
_symmetry_Int_Tables_number   1
_cell_volume   119.469
_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  0.770  0.770  0.770  1.0
  Ca  Ca1  1  0.230  0.230  0.230  1.0
  P  P2  1  0.500  0.500  0.500  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
.
The crystal structure described by Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to three equivalent P(1) and three equivalent I(1) atoms to form a mixture of edge and corner-sharing CaP3I3 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to six equivalent Ca(1) atoms to form PCa6 octahedra that share corners with six equivalent I(1)Ca6 octahedra, edges with six equivalent P(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 13°. I(1) is bonded to six equivalent Ca(1) atoms to form ICa6 octahedra that share corners with six equivalent P(1)Ca6 octahedra, edges with six equivalent P(1)Ca6 octahedra, and edges with six equivalent I(1)Ca6 octahedra. The corner-sharing octahedral tilt angles are 13°. is represented by the CIF card [CIF]
data_Ca2PI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.828
_cell_length_b   7.828
_cell_length_c   7.828
_cell_angle_alpha   31.967
_cell_angle_beta   31.967
_cell_angle_gamma   31.967
_symmetry_Int_Tables_number   1
_cell_volume   119.469
_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  0.770  0.770  0.770  1.0
  Ca  Ca1  1  0.230  0.230  0.230  1.0
  P  P2  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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