The material structure described by CsCaCl3 crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with six equivalent Ca(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.668
_cell_length_b   7.668
_cell_length_c   7.668
_cell_angle_alpha   120.356
_cell_angle_beta   120.356
_cell_angle_gamma   89.384
_symmetry_Int_Tables_number   1
_cell_volume   317.041
_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
  Cs  Cs0  1  0.750  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Cl  Cl4  1  0.724  0.224  0.948  1.0
  Cl  Cl5  1  0.276  0.776  0.052  1.0
  Cl  Cl6  1  0.224  0.276  0.500  1.0
  Cl  Cl7  1  0.776  0.724  0.500  1.0
  Cl  Cl8  1  0.250  0.250  0.000  1.0
  Cl  Cl9  1  0.750  0.750  0.000  1.0
[/CIF]
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The material structure described by CsCaCl3 crystallizes in the tetragonal I4/mcm space group. Cs(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent Cs(1)Cl12 cuboctahedra, faces with six equivalent Cs(1)Cl12 cuboctahedra, and faces with eight equivalent Ca(1)Cl6 octahedra. Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with six equivalent Ca(1)Cl6 octahedra and faces with eight equivalent Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.668
_cell_length_b   7.668
_cell_length_c   7.668
_cell_angle_alpha   120.356
_cell_angle_beta   120.356
_cell_angle_gamma   89.384
_symmetry_Int_Tables_number   1
_cell_volume   317.041
_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
  Cs  Cs0  1  0.750  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.000  1.0
  Cl  Cl4  1  0.724  0.224  0.948  1.0
  Cl  Cl5  1  0.276  0.776  0.052  1.0
  Cl  Cl6  1  0.224  0.276  0.500  1.0
  Cl  Cl7  1  0.776  0.724  0.500  1.0
  Cl  Cl8  1  0.250  0.250  0.000  1.0
  Cl  Cl9  1  0.750  0.750  0.000  1.0
[/CIF]
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