The material described by KZr4BiO12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(5) atoms. Zr(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 ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), two equivalent Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Zr(1) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zr(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KZr4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.740
_cell_length_c   8.422
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.258
_symmetry_Int_Tables_number   1
_cell_volume   277.430
_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  0.026  0.974  0.500  1.0
  Zr  Zr1  1  0.507  0.013  0.255  1.0
  Zr  Zr2  1  0.507  0.013  0.745  1.0
  Zr  Zr3  1  0.987  0.493  0.745  1.0
  Zr  Zr4  1  0.987  0.493  0.255  1.0
  Bi  Bi5  1  0.449  0.551  0.000  1.0
  O  O6  1  0.195  0.195  0.257  1.0
  O  O7  1  0.805  0.805  0.257  1.0
  O  O8  1  0.805  0.805  0.743  1.0
  O  O9  1  0.195  0.195  0.743  1.0
  O  O10  1  0.308  0.692  0.236  1.0
  O  O11  1  0.667  0.333  0.169  1.0
  O  O12  1  0.667  0.333  0.831  1.0
  O  O13  1  0.308  0.692  0.764  1.0
  O  O14  1  0.522  0.913  0.000  1.0
  O  O15  1  0.526  0.032  0.500  1.0
  O  O16  1  0.087  0.478  0.000  1.0
  O  O17  1  0.968  0.474  0.500  1.0
[/CIF]
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The material described by KZr4BiO12 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(5) atoms. Zr(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 ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 Zr(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), two equivalent Zr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Zr(1) and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zr(1) and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KZr4BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.740
_cell_length_b   5.740
_cell_length_c   8.422
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.258
_symmetry_Int_Tables_number   1
_cell_volume   277.430
_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  0.026  0.974  0.500  1.0
  Zr  Zr1  1  0.507  0.013  0.255  1.0
  Zr  Zr2  1  0.507  0.013  0.745  1.0
  Zr  Zr3  1  0.987  0.493  0.745  1.0
  Zr  Zr4  1  0.987  0.493  0.255  1.0
  Bi  Bi5  1  0.449  0.551  0.000  1.0
  O  O6  1  0.195  0.195  0.257  1.0
  O  O7  1  0.805  0.805  0.257  1.0
  O  O8  1  0.805  0.805  0.743  1.0
  O  O9  1  0.195  0.195  0.743  1.0
  O  O10  1  0.308  0.692  0.236  1.0
  O  O11  1  0.667  0.333  0.169  1.0
  O  O12  1  0.667  0.333  0.831  1.0
  O  O13  1  0.308  0.692  0.764  1.0
  O  O14  1  0.522  0.913  0.000  1.0
  O  O15  1  0.526  0.032  0.500  1.0
  O  O16  1  0.087  0.478  0.000  1.0
  O  O17  1  0.968  0.474  0.500  1.0
[/CIF]
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