The crystal structure described by K2Zr crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent K(2) and five equivalent Zr(1) atoms to form a mixture of face and corner-sharing KK6Zr5 trigonal bipyramids. In the second K site, K(2) is bonded in a 14-coordinate geometry to two equivalent K(2), six equivalent K(1), and six equivalent Zr(1) atoms. Zr(1) is bonded in a 11-coordinate geometry to five equivalent K(1) and six equivalent K(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.564
_cell_length_b   6.564
_cell_length_c   7.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   293.507
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  K  K1  1  0.333  0.667  0.750  1.0
  K  K2  1  0.000  0.000  0.500  1.0
  K  K3  1  0.000  0.000  0.000  1.0
  Zr  Zr4  1  0.333  0.667  0.250  1.0
  Zr  Zr5  1  0.667  0.333  0.750  1.0
[/CIF]
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The crystal structure described by K2Zr crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to six equivalent K(2) and five equivalent Zr(1) atoms to form a mixture of face and corner-sharing KK6Zr5 trigonal bipyramids. In the second K site, K(2) is bonded in a 14-coordinate geometry to two equivalent K(2), six equivalent K(1), and six equivalent Zr(1) atoms. Zr(1) is bonded in a 11-coordinate geometry to five equivalent K(1) and six equivalent K(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.564
_cell_length_b   6.564
_cell_length_c   7.865
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   293.507
_cell_formula_units_Z   2
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  0.667  0.333  0.250  1.0
  K  K1  1  0.333  0.667  0.750  1.0
  K  K2  1  0.000  0.000  0.500  1.0
  K  K3  1  0.000  0.000  0.000  1.0
  Zr  Zr4  1  0.333  0.667  0.250  1.0
  Zr  Zr5  1  0.667  0.333  0.750  1.0
[/CIF]
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