The crystal structure described by Ca(FeS2)2 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing SCa2Fe3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.024
_cell_length_b   7.024
_cell_length_c   7.024
_cell_angle_alpha   121.657
_cell_angle_beta   117.769
_cell_angle_gamma   90.531
_symmetry_Int_Tables_number   1
_cell_volume   245.772
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.693  0.728  0.965  1.0
  S  S7  1  0.263  0.305  0.542  1.0
  S  S8  1  0.263  0.728  0.535  1.0
  S  S9  1  0.737  0.278  0.042  1.0
  S  S10  1  0.737  0.272  0.465  1.0
  S  S11  1  0.737  0.695  0.458  1.0
  S  S12  1  0.263  0.722  0.958  1.0
  S  S13  1  0.307  0.272  0.035  1.0
[/CIF]
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The crystal structure described by Ca(FeS2)2 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Fe(2)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form FeS6 octahedra that share edges with two equivalent Fe(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Fe(2)S6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Fe(2)S6 octahedra, and edges with four equivalent Fe(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Fe(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), one Fe(1), and two equivalent Fe(2) atoms to form a mixture of corner and edge-sharing SCa2Fe3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.024
_cell_length_b   7.024
_cell_length_c   7.024
_cell_angle_alpha   121.657
_cell_angle_beta   117.769
_cell_angle_gamma   90.531
_symmetry_Int_Tables_number   1
_cell_volume   245.772
_cell_formula_units_Z   2
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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.693  0.728  0.965  1.0
  S  S7  1  0.263  0.305  0.542  1.0
  S  S8  1  0.263  0.728  0.535  1.0
  S  S9  1  0.737  0.278  0.042  1.0
  S  S10  1  0.737  0.272  0.465  1.0
  S  S11  1  0.737  0.695  0.458  1.0
  S  S12  1  0.263  0.722  0.958  1.0
  S  S13  1  0.307  0.272  0.035  1.0
[/CIF]
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