The material described by KCrCl3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. K(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, and faces with eight equivalent Cr(1)Cl6 octahedra. Cr(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CrCl6 octahedra that share corners with six equivalent Cr(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Cl site, Cl(2) is bonded to four equivalent K(1) and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   4.978
_cell_length_c   4.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.170
_cell_formula_units_Z   1
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  0.000  0.000  0.997  1.0
  Cr  Cr1  1  0.500  0.500  0.485  1.0
  Cl  Cl2  1  0.500  0.000  0.485  1.0
  Cl  Cl3  1  0.500  0.500  0.985  1.0
  Cl  Cl4  1  0.000  0.500  0.485  1.0
[/CIF]
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The material described by KCrCl3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4mm space group. K(1) is bonded to four equivalent Cl(2) and eight equivalent Cl(1) atoms to form KCl12 cuboctahedra that share corners with twelve equivalent K(1)Cl12 cuboctahedra, faces with six equivalent K(1)Cl12 cuboctahedra, and faces with eight equivalent Cr(1)Cl6 octahedra. Cr(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CrCl6 octahedra that share corners with six equivalent Cr(1)Cl6 octahedra and faces with eight equivalent K(1)Cl12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to four equivalent K(1) and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second Cl site, Cl(2) is bonded to four equivalent K(1) and two equivalent Cr(1) atoms to form a mixture of distorted edge, face, and corner-sharing ClK4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCrCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.978
_cell_length_b   4.978
_cell_length_c   4.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   123.170
_cell_formula_units_Z   1
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  0.000  0.000  0.997  1.0
  Cr  Cr1  1  0.500  0.500  0.485  1.0
  Cl  Cl2  1  0.500  0.000  0.485  1.0
  Cl  Cl3  1  0.500  0.500  0.985  1.0
  Cl  Cl4  1  0.000  0.500  0.485  1.0
[/CIF]
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