The compound described by KCaF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), two equivalent F(3), and four equivalent F(4) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one F(1), two equivalent F(2), two equivalent F(4), and four equivalent F(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. In the second Ca site, Ca(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 22-29°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one K(1), one K(2), and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and two equivalent Ca(2) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ca(1), and one Ca(2) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Ca(1), and one Ca(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.874
_cell_length_b   6.225
_cell_length_c   6.273
_cell_angle_alpha   89.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.486
_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  0.250  0.000  0.530  1.0
  K  K1  1  0.750  1.000  0.470  1.0
  K  K2  1  0.250  0.503  0.025  1.0
  K  K3  1  0.750  0.497  0.975  1.0
  Ca  Ca4  1  0.500  0.000  0.000  1.0
  Ca  Ca5  1  0.000  0.000  0.000  1.0
  Ca  Ca6  1  0.500  0.500  0.500  1.0
  Ca  Ca7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.250  0.065  0.962  1.0
  F  F9  1  0.750  0.935  0.038  1.0
  F  F10  1  0.250  0.431  0.503  1.0
  F  F11  1  0.750  0.569  0.497  1.0
  F  F12  1  0.523  0.300  0.201  1.0
  F  F13  1  0.477  0.700  0.799  1.0
  F  F14  1  0.023  0.700  0.799  1.0
  F  F15  1  0.977  0.300  0.201  1.0
  F  F16  1  0.458  0.798  0.297  1.0
  F  F17  1  0.542  0.202  0.703  1.0
  F  F18  1  0.958  0.202  0.703  1.0
  F  F19  1  0.042  0.798  0.297  1.0
[/CIF]
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The compound described by KCaF3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to one F(1), one F(2), two equivalent F(3), and four equivalent F(4) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one F(1), two equivalent F(2), two equivalent F(4), and four equivalent F(3) atoms. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. In the second Ca site, Ca(2) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles range from 22-29°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one K(1), one K(2), and two equivalent Ca(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and two equivalent Ca(2) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to one K(1), two equivalent K(2), one Ca(1), and one Ca(2) atom. In the fourth F site, F(4) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(1), one Ca(1), and one Ca(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.874
_cell_length_b   6.225
_cell_length_c   6.273
_cell_angle_alpha   89.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   346.486
_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  0.250  0.000  0.530  1.0
  K  K1  1  0.750  1.000  0.470  1.0
  K  K2  1  0.250  0.503  0.025  1.0
  K  K3  1  0.750  0.497  0.975  1.0
  Ca  Ca4  1  0.500  0.000  0.000  1.0
  Ca  Ca5  1  0.000  0.000  0.000  1.0
  Ca  Ca6  1  0.500  0.500  0.500  1.0
  Ca  Ca7  1  0.000  0.500  0.500  1.0
  F  F8  1  0.250  0.065  0.962  1.0
  F  F9  1  0.750  0.935  0.038  1.0
  F  F10  1  0.250  0.431  0.503  1.0
  F  F11  1  0.750  0.569  0.497  1.0
  F  F12  1  0.523  0.300  0.201  1.0
  F  F13  1  0.477  0.700  0.799  1.0
  F  F14  1  0.023  0.700  0.799  1.0
  F  F15  1  0.977  0.300  0.201  1.0
  F  F16  1  0.458  0.798  0.297  1.0
  F  F17  1  0.542  0.202  0.703  1.0
  F  F18  1  0.958  0.202  0.703  1.0
  F  F19  1  0.042  0.798  0.297  1.0
[/CIF]
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