The structure described by Cs3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to four equivalent Cl(1) and five equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded to four equivalent Cl(3) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(2)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with five equivalent Ca(1)Cl6 octahedra and faces with four equivalent Cs(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded to five equivalent Cs(1) and one Ca(1) atom to form a mixture of distorted edge and corner-sharing ClCs5Ca octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Cl site, Cl(3) is bonded in a distorted linear geometry to four equivalent Cs(2) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Cs3Ca2Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.542
_cell_length_b   14.542
_cell_length_c   14.542
_cell_angle_alpha   158.584
_cell_angle_beta   158.584
_cell_angle_gamma   30.468
_symmetry_Int_Tables_number   1
_cell_volume   409.748
_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  0.317  0.317  0.000  1.0
  Cs  Cs1  1  0.683  0.683  0.000  1.0
  Cs  Cs2  1  0.500  0.500  0.000  1.0
  Ca  Ca3  1  0.098  0.098  0.000  1.0
  Ca  Ca4  1  0.902  0.902  0.000  1.0
  Cl  Cl5  1  0.595  0.095  0.500  1.0
  Cl  Cl6  1  0.405  0.905  0.500  1.0
  Cl  Cl7  1  0.095  0.595  0.500  1.0
  Cl  Cl8  1  0.905  0.405  0.500  1.0
  Cl  Cl9  1  0.194  0.194  0.000  1.0
  Cl  Cl10  1  0.806  0.806  0.000  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Cs3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to four equivalent Cl(1) and five equivalent Cl(2) atoms. In the second Cs site, Cs(2) is bonded to four equivalent Cl(3) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(2)Cl12 cuboctahedra, faces with four equivalent Cs(2)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to one Cl(2), one Cl(3), and four equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with five equivalent Ca(1)Cl6 octahedra and faces with four equivalent Cs(2)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded to five equivalent Cs(1) and one Ca(1) atom to form a mixture of distorted edge and corner-sharing ClCs5Ca octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Cl site, Cl(3) is bonded in a distorted linear geometry to four equivalent Cs(2) and two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_Cs3Ca2Cl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.542
_cell_length_b   14.542
_cell_length_c   14.542
_cell_angle_alpha   158.584
_cell_angle_beta   158.584
_cell_angle_gamma   30.468
_symmetry_Int_Tables_number   1
_cell_volume   409.748
_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  0.317  0.317  0.000  1.0
  Cs  Cs1  1  0.683  0.683  0.000  1.0
  Cs  Cs2  1  0.500  0.500  0.000  1.0
  Ca  Ca3  1  0.098  0.098  0.000  1.0
  Ca  Ca4  1  0.902  0.902  0.000  1.0
  Cl  Cl5  1  0.595  0.095  0.500  1.0
  Cl  Cl6  1  0.405  0.905  0.500  1.0
  Cl  Cl7  1  0.095  0.595  0.500  1.0
  Cl  Cl8  1  0.905  0.405  0.500  1.0
  Cl  Cl9  1  0.194  0.194  0.000  1.0
  Cl  Cl10  1  0.806  0.806  0.000  1.0
  Cl  Cl11  1  0.000  0.000  0.000  1.0
[/CIF]
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