The compound described by K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent Cl(1) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. O(1) is bonded to two equivalent K(1) and four equivalent K(2) atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. Cl(1) is bonded in a 8-coordinate geometry to two equivalent K(1) and six equivalent K(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3ClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.162
_cell_length_b   7.312
_cell_length_c   10.230
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   535.718
_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  0.068  0.477  0.250  1.0
  K  K1  1  0.796  0.796  0.036  1.0
  K  K2  1  0.431  0.977  0.250  1.0
  K  K3  1  0.296  0.704  0.964  1.0
  K  K4  1  0.704  0.296  0.464  1.0
  K  K5  1  0.704  0.296  0.036  1.0
  K  K6  1  0.204  0.204  0.964  1.0
  K  K7  1  0.932  0.523  0.750  1.0
  K  K8  1  0.204  0.204  0.536  1.0
  K  K9  1  0.569  0.023  0.750  1.0
  K  K10  1  0.296  0.704  0.536  1.0
  K  K11  1  0.796  0.796  0.464  1.0
  Cl  Cl12  1  0.491  0.455  0.750  1.0
  Cl  Cl13  1  0.009  0.954  0.750  1.0
  Cl  Cl14  1  0.509  0.545  0.250  1.0
  Cl  Cl15  1  0.991  0.046  0.250  1.0
  O  O16  1  1.000  0.500  1.000  1.0
  O  O17  1  0.500  1.000  0.500  1.0
  O  O18  1  0.500  0.000  1.000  1.0
  O  O19  1  1.000  0.500  0.500  1.0
[/CIF]
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The compound described by K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent Cl(1) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to two equivalent O(1) and three equivalent Cl(1) atoms. O(1) is bonded to two equivalent K(1) and four equivalent K(2) atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles range from 23-26°. Cl(1) is bonded in a 8-coordinate geometry to two equivalent K(1) and six equivalent K(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3ClO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.162
_cell_length_b   7.312
_cell_length_c   10.230
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   535.718
_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  0.068  0.477  0.250  1.0
  K  K1  1  0.796  0.796  0.036  1.0
  K  K2  1  0.431  0.977  0.250  1.0
  K  K3  1  0.296  0.704  0.964  1.0
  K  K4  1  0.704  0.296  0.464  1.0
  K  K5  1  0.704  0.296  0.036  1.0
  K  K6  1  0.204  0.204  0.964  1.0
  K  K7  1  0.932  0.523  0.750  1.0
  K  K8  1  0.204  0.204  0.536  1.0
  K  K9  1  0.569  0.023  0.750  1.0
  K  K10  1  0.296  0.704  0.536  1.0
  K  K11  1  0.796  0.796  0.464  1.0
  Cl  Cl12  1  0.491  0.455  0.750  1.0
  Cl  Cl13  1  0.009  0.954  0.750  1.0
  Cl  Cl14  1  0.509  0.545  0.250  1.0
  Cl  Cl15  1  0.991  0.046  0.250  1.0
  O  O16  1  1.000  0.500  1.000  1.0
  O  O17  1  0.500  1.000  0.500  1.0
  O  O18  1  0.500  0.000  1.000  1.0
  O  O19  1  1.000  0.500  0.500  1.0
[/CIF]
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