The compound described by Ca3C3Cl2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent C(1), one Cl(1), and two equivalent Cl(2) atoms to form a mixture of edge and corner-sharing CaC3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 0-76°. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent C(2), four equivalent C(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), and one C(2) atom. In the second C site, C(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent C(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form ClCa4 tetrahedra that share corners with two equivalent Cl(1)Ca4 tetrahedra and edges with four equivalent Cl(2)Ca6 octahedra. In the second Cl site, Cl(2) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form distorted ClCa6 octahedra that share corners with two equivalent Cl(2)Ca6 octahedra, edges with two equivalent Cl(2)Ca6 octahedra, and edges with four equivalent Cl(1)Ca4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3C3Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.841
_cell_length_b   6.979
_cell_length_c   11.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.970
_symmetry_Int_Tables_number   1
_cell_volume   296.949
_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  0.344  0.688  0.561  1.0
  Ca  Ca1  1  0.656  0.312  0.439  1.0
  Ca  Ca2  1  0.656  0.312  0.061  1.0
  Ca  Ca3  1  0.344  0.688  0.939  1.0
  Ca  Ca4  1  0.879  0.758  0.250  1.0
  Ca  Ca5  1  0.121  0.242  0.750  1.0
  C  C6  1  0.733  0.465  0.635  1.0
  C  C7  1  0.267  0.535  0.365  1.0
  C  C8  1  0.267  0.535  0.135  1.0
  C  C9  1  0.733  0.465  0.865  1.0
  C  C10  1  0.257  0.515  0.250  1.0
  C  C11  1  0.743  0.485  0.750  1.0
  Cl  Cl12  1  0.471  0.941  0.750  1.0
  Cl  Cl13  1  0.529  0.059  0.250  1.0
  Cl  Cl14  1  0.000  0.000  0.000  1.0
  Cl  Cl15  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Ca3C3Cl2 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to three equivalent C(1), one Cl(1), and two equivalent Cl(2) atoms to form a mixture of edge and corner-sharing CaC3Cl3 octahedra. The corner-sharing octahedral tilt angles range from 0-76°. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent C(2), four equivalent C(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to two equivalent Ca(2), three equivalent Ca(1), and one C(2) atom. In the second C site, C(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent C(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to two equivalent Ca(1) and two equivalent Ca(2) atoms to form ClCa4 tetrahedra that share corners with two equivalent Cl(1)Ca4 tetrahedra and edges with four equivalent Cl(2)Ca6 octahedra. In the second Cl site, Cl(2) is bonded to two equivalent Ca(2) and four equivalent Ca(1) atoms to form distorted ClCa6 octahedra that share corners with two equivalent Cl(2)Ca6 octahedra, edges with two equivalent Cl(2)Ca6 octahedra, and edges with four equivalent Cl(1)Ca4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3C3Cl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.841
_cell_length_b   6.979
_cell_length_c   11.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   105.970
_symmetry_Int_Tables_number   1
_cell_volume   296.949
_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  0.344  0.688  0.561  1.0
  Ca  Ca1  1  0.656  0.312  0.439  1.0
  Ca  Ca2  1  0.656  0.312  0.061  1.0
  Ca  Ca3  1  0.344  0.688  0.939  1.0
  Ca  Ca4  1  0.879  0.758  0.250  1.0
  Ca  Ca5  1  0.121  0.242  0.750  1.0
  C  C6  1  0.733  0.465  0.635  1.0
  C  C7  1  0.267  0.535  0.365  1.0
  C  C8  1  0.267  0.535  0.135  1.0
  C  C9  1  0.733  0.465  0.865  1.0
  C  C10  1  0.257  0.515  0.250  1.0
  C  C11  1  0.743  0.485  0.750  1.0
  Cl  Cl12  1  0.471  0.941  0.750  1.0
  Cl  Cl13  1  0.529  0.059  0.250  1.0
  Cl  Cl14  1  0.000  0.000  0.000  1.0
  Cl  Cl15  1  0.000  0.000  0.500  1.0
[/CIF]
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