The material described by KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing FK2Ca2 tetrahedra. is represented by the CIF card [CIF]
data_KCaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.221
_cell_length_c   8.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   332.234
_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  0.491  0.040  0.250  1.0
  K  K1  1  0.991  0.460  0.750  1.0
  K  K2  1  0.009  0.540  0.250  1.0
  K  K3  1  0.509  0.960  0.750  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  0.500  0.500  0.500  1.0
  Ca  Ca7  1  0.000  0.000  0.500  1.0
  F  F8  1  0.207  0.292  0.457  1.0
  F  F9  1  0.707  0.208  0.543  1.0
  F  F10  1  0.293  0.792  0.043  1.0
  F  F11  1  0.793  0.708  0.957  1.0
  F  F12  1  0.793  0.708  0.543  1.0
  F  F13  1  0.293  0.792  0.457  1.0
  F  F14  1  0.707  0.208  0.957  1.0
  F  F15  1  0.207  0.292  0.043  1.0
  F  F16  1  0.918  0.971  0.250  1.0
  F  F17  1  0.418  0.529  0.750  1.0
  F  F18  1  0.582  0.471  0.250  1.0
  F  F19  1  0.082  0.029  0.750  1.0
[/CIF]
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The material described by KCaF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. Ca(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to three equivalent K(1) and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded to two equivalent K(1) and two equivalent Ca(1) atoms to form distorted corner-sharing FK2Ca2 tetrahedra. is represented by the CIF card [CIF]
data_KCaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.128
_cell_length_b   6.221
_cell_length_c   8.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   332.234
_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  0.491  0.040  0.250  1.0
  K  K1  1  0.991  0.460  0.750  1.0
  K  K2  1  0.009  0.540  0.250  1.0
  K  K3  1  0.509  0.960  0.750  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  0.500  0.500  0.500  1.0
  Ca  Ca7  1  0.000  0.000  0.500  1.0
  F  F8  1  0.207  0.292  0.457  1.0
  F  F9  1  0.707  0.208  0.543  1.0
  F  F10  1  0.293  0.792  0.043  1.0
  F  F11  1  0.793  0.708  0.957  1.0
  F  F12  1  0.793  0.708  0.543  1.0
  F  F13  1  0.293  0.792  0.457  1.0
  F  F14  1  0.707  0.208  0.957  1.0
  F  F15  1  0.207  0.292  0.043  1.0
  F  F16  1  0.918  0.971  0.250  1.0
  F  F17  1  0.418  0.529  0.750  1.0
  F  F18  1  0.582  0.471  0.250  1.0
  F  F19  1  0.082  0.029  0.750  1.0
[/CIF]
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