The material structure described by KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing ClK2Ca2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.209
_cell_length_b   7.592
_cell_length_c   10.458
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.346
_cell_formula_units_Z   4
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  0.024  0.430  0.250  1.0
  K  K1  1  0.976  0.570  0.750  1.0
  K  K2  1  0.524  0.070  0.750  1.0
  K  K3  1  0.476  0.930  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Cl  Cl8  1  0.306  0.200  0.054  1.0
  Cl  Cl9  1  0.694  0.800  0.946  1.0
  Cl  Cl10  1  0.806  0.300  0.946  1.0
  Cl  Cl11  1  0.694  0.800  0.554  1.0
  Cl  Cl12  1  0.194  0.700  0.054  1.0
  Cl  Cl13  1  0.306  0.200  0.446  1.0
  Cl  Cl14  1  0.194  0.700  0.446  1.0
  Cl  Cl15  1  0.806  0.300  0.554  1.0
  Cl  Cl16  1  0.603  0.530  0.250  1.0
  Cl  Cl17  1  0.397  0.470  0.750  1.0
  Cl  Cl18  1  0.103  0.970  0.750  1.0
  Cl  Cl19  1  0.897  0.030  0.250  1.0
[/CIF]
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The material structure described by KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Ca(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles range from 33-34°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing ClK2Ca2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.209
_cell_length_b   7.592
_cell_length_c   10.458
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   572.346
_cell_formula_units_Z   4
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  0.024  0.430  0.250  1.0
  K  K1  1  0.976  0.570  0.750  1.0
  K  K2  1  0.524  0.070  0.750  1.0
  K  K3  1  0.476  0.930  0.250  1.0
  Ca  Ca4  1  0.000  0.000  0.000  1.0
  Ca  Ca5  1  0.500  0.500  0.000  1.0
  Ca  Ca6  1  0.000  0.000  0.500  1.0
  Ca  Ca7  1  0.500  0.500  0.500  1.0
  Cl  Cl8  1  0.306  0.200  0.054  1.0
  Cl  Cl9  1  0.694  0.800  0.946  1.0
  Cl  Cl10  1  0.806  0.300  0.946  1.0
  Cl  Cl11  1  0.694  0.800  0.554  1.0
  Cl  Cl12  1  0.194  0.700  0.054  1.0
  Cl  Cl13  1  0.306  0.200  0.446  1.0
  Cl  Cl14  1  0.194  0.700  0.446  1.0
  Cl  Cl15  1  0.806  0.300  0.554  1.0
  Cl  Cl16  1  0.603  0.530  0.250  1.0
  Cl  Cl17  1  0.397  0.470  0.750  1.0
  Cl  Cl18  1  0.103  0.970  0.750  1.0
  Cl  Cl19  1  0.897  0.030  0.250  1.0
[/CIF]
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