The compound described by KHf4BiO12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Hf(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 8-49°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one K(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), two equivalent Hf(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent K(1) and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Bi(1) atom. is represented by the CIF file [CIF]
data_KHf4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.698
_cell_length_b   5.698
_cell_length_c   8.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.859
_symmetry_Int_Tables_number   1
_cell_volume   268.107
_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  0.976  0.024  0.000  1.0
  Hf  Hf1  1  0.495  0.989  0.245  1.0
  Hf  Hf2  1  0.495  0.989  0.755  1.0
  Hf  Hf3  1  0.011  0.505  0.755  1.0
  Hf  Hf4  1  0.011  0.505  0.245  1.0
  Bi  Bi5  1  0.548  0.452  0.500  1.0
  O  O6  1  0.198  0.198  0.244  1.0
  O  O7  1  0.802  0.802  0.244  1.0
  O  O8  1  0.802  0.802  0.756  1.0
  O  O9  1  0.198  0.198  0.756  1.0
  O  O10  1  0.329  0.671  0.326  1.0
  O  O11  1  0.695  0.305  0.263  1.0
  O  O12  1  0.695  0.305  0.737  1.0
  O  O13  1  0.329  0.671  0.674  1.0
  O  O14  1  0.477  0.973  0.000  1.0
  O  O15  1  0.480  0.081  0.500  1.0
  O  O16  1  0.027  0.523  0.000  1.0
  O  O17  1  0.919  0.520  0.500  1.0
[/CIF]
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The compound described by KHf4BiO12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms. Hf(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 8-49°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one K(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Hf(1) and one Bi(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), two equivalent Hf(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent K(1) and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Hf(1) and one Bi(1) atom. is represented by the CIF file [CIF]
data_KHf4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.698
_cell_length_b   5.698
_cell_length_c   8.260
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   88.859
_symmetry_Int_Tables_number   1
_cell_volume   268.107
_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  0.976  0.024  0.000  1.0
  Hf  Hf1  1  0.495  0.989  0.245  1.0
  Hf  Hf2  1  0.495  0.989  0.755  1.0
  Hf  Hf3  1  0.011  0.505  0.755  1.0
  Hf  Hf4  1  0.011  0.505  0.245  1.0
  Bi  Bi5  1  0.548  0.452  0.500  1.0
  O  O6  1  0.198  0.198  0.244  1.0
  O  O7  1  0.802  0.802  0.244  1.0
  O  O8  1  0.802  0.802  0.756  1.0
  O  O9  1  0.198  0.198  0.756  1.0
  O  O10  1  0.329  0.671  0.326  1.0
  O  O11  1  0.695  0.305  0.263  1.0
  O  O12  1  0.695  0.305  0.737  1.0
  O  O13  1  0.329  0.671  0.674  1.0
  O  O14  1  0.477  0.973  0.000  1.0
  O  O15  1  0.480  0.081  0.500  1.0
  O  O16  1  0.027  0.523  0.000  1.0
  O  O17  1  0.919  0.520  0.500  1.0
[/CIF]
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