The compound described by KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. K(1) is bonded to six equivalent Cl(1) atoms to form distorted KCl6 octahedra that share corners with nine equivalent Ca(1)Cl6 octahedra, edges with three equivalent K(1)Cl6 octahedra, and  a faceface with one Ca(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. Ca(1) is bonded to six equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with nine equivalent K(1)Cl6 octahedra, edges with three equivalent Ca(1)Cl6 octahedra, and  a faceface with one K(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent K(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.234
_cell_length_b   7.234
_cell_length_c   8.027
_cell_angle_alpha   63.217
_cell_angle_beta   63.217
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   310.682
_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
  K  K0  1  0.858  0.858  0.427  1.0
  K  K1  1  0.142  0.142  0.573  1.0
  Ca  Ca2  1  0.659  0.659  0.023  1.0
  Ca  Ca3  1  0.341  0.341  0.977  1.0
  Cl  Cl4  1  0.464  0.704  0.772  1.0
  Cl  Cl5  1  0.061  0.464  0.772  1.0
  Cl  Cl6  1  0.704  0.061  0.772  1.0
  Cl  Cl7  1  0.536  0.296  0.228  1.0
  Cl  Cl8  1  0.296  0.939  0.228  1.0
  Cl  Cl9  1  0.939  0.536  0.228  1.0
[/CIF]
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The compound described by KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. K(1) is bonded to six equivalent Cl(1) atoms to form distorted KCl6 octahedra that share corners with nine equivalent Ca(1)Cl6 octahedra, edges with three equivalent K(1)Cl6 octahedra, and  a faceface with one Ca(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. Ca(1) is bonded to six equivalent Cl(1) atoms to form CaCl6 octahedra that share corners with nine equivalent K(1)Cl6 octahedra, edges with three equivalent Ca(1)Cl6 octahedra, and  a faceface with one K(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 38-61°. Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent K(1) and two equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.234
_cell_length_b   7.234
_cell_length_c   8.027
_cell_angle_alpha   63.217
_cell_angle_beta   63.217
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   310.682
_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
  K  K0  1  0.858  0.858  0.427  1.0
  K  K1  1  0.142  0.142  0.573  1.0
  Ca  Ca2  1  0.659  0.659  0.023  1.0
  Ca  Ca3  1  0.341  0.341  0.977  1.0
  Cl  Cl4  1  0.464  0.704  0.772  1.0
  Cl  Cl5  1  0.061  0.464  0.772  1.0
  Cl  Cl6  1  0.704  0.061  0.772  1.0
  Cl  Cl7  1  0.536  0.296  0.228  1.0
  Cl  Cl8  1  0.296  0.939  0.228  1.0
  Cl  Cl9  1  0.939  0.536  0.228  1.0
[/CIF]
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