The material described by KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent K(1) atoms to form a mixture of edge and corner-sharing HK4 tetrahedra. In the second H site, H(2) is bonded in a square co-planar geometry to four equivalent K(1) atoms. is represented by the CIF card [CIF]
data_KH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.309
_cell_length_b   4.309
_cell_length_c   4.309
_cell_angle_alpha   122.454
_cell_angle_beta   122.454
_cell_angle_gamma   85.800
_symmetry_Int_Tables_number   1
_cell_volume   54.318
_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  0.000  1.0
  H  H1  1  0.750  0.250  0.500  1.0
  H  H2  1  0.250  0.750  0.500  1.0
  H  H3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by KH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent K(1) atoms to form a mixture of edge and corner-sharing HK4 tetrahedra. In the second H site, H(2) is bonded in a square co-planar geometry to four equivalent K(1) atoms. is represented by the CIF card [CIF]
data_KH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.309
_cell_length_b   4.309
_cell_length_c   4.309
_cell_angle_alpha   122.454
_cell_angle_beta   122.454
_cell_angle_gamma   85.800
_symmetry_Int_Tables_number   1
_cell_volume   54.318
_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  0.000  1.0
  H  H1  1  0.750  0.250  0.500  1.0
  H  H2  1  0.250  0.750  0.500  1.0
  H  H3  1  0.500  0.500  0.000  1.0
[/CIF]
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