The material described by KZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Zr(1) is bonded to six equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. S(1) is bonded to three equivalent K(1) and three equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SK3Zr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_KZrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   7.724
_cell_angle_alpha   75.977
_cell_angle_beta   75.977
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   89.983
_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  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.734  0.734  0.798  1.0
  S  S3  1  0.266  0.266  0.202  1.0
[/CIF]
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The material described by KZrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. Zr(1) is bonded to six equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. S(1) is bonded to three equivalent K(1) and three equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SK3Zr3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_KZrS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   3.743
_cell_length_c   7.724
_cell_angle_alpha   75.977
_cell_angle_beta   75.977
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   89.983
_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  0.500  0.500  0.500  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.734  0.734  0.798  1.0
  S  S3  1  0.266  0.266  0.202  1.0
[/CIF]
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