The material described by KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. Bi(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-16°. Te(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one Bi(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Bi(1), and one Te(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), one Bi(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), one Bi(1), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaBiTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.048
_cell_length_b   6.077
_cell_length_c   8.586
_cell_angle_alpha   89.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.542
_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  0.250  0.756  0.001  1.0
  K  K1  1  0.750  0.244  0.999  1.0
  Ba  Ba2  1  0.250  0.754  0.500  1.0
  Ba  Ba3  1  0.750  0.246  0.500  1.0
  Bi  Bi4  1  0.750  0.748  0.765  1.0
  Bi  Bi5  1  0.250  0.252  0.235  1.0
  Te  Te6  1  0.250  0.252  0.745  1.0
  Te  Te7  1  0.750  0.748  0.255  1.0
  O  O8  1  0.250  0.289  0.970  1.0
  O  O9  1  0.250  0.219  0.514  1.0
  O  O10  1  0.750  0.781  0.486  1.0
  O  O11  1  0.750  0.711  0.030  1.0
  O  O12  1  0.480  0.481  0.719  1.0
  O  O13  1  0.019  0.024  0.753  1.0
  O  O14  1  0.481  0.024  0.753  1.0
  O  O15  1  0.020  0.481  0.719  1.0
  O  O16  1  0.981  0.976  0.247  1.0
  O  O17  1  0.520  0.519  0.281  1.0
  O  O18  1  0.980  0.519  0.281  1.0
  O  O19  1  0.519  0.976  0.247  1.0
[/CIF]
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The material described by KBaBiTeO6 crystallizes in the monoclinic P2_1/m space group. K(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Te(1)O6 octahedra. Bi(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Te(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-16°. Te(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-16°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one Bi(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Bi(1), and one Te(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), one Bi(1), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(1), one Bi(1), and one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaBiTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.048
_cell_length_b   6.077
_cell_length_c   8.586
_cell_angle_alpha   89.991
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.542
_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  0.250  0.756  0.001  1.0
  K  K1  1  0.750  0.244  0.999  1.0
  Ba  Ba2  1  0.250  0.754  0.500  1.0
  Ba  Ba3  1  0.750  0.246  0.500  1.0
  Bi  Bi4  1  0.750  0.748  0.765  1.0
  Bi  Bi5  1  0.250  0.252  0.235  1.0
  Te  Te6  1  0.250  0.252  0.745  1.0
  Te  Te7  1  0.750  0.748  0.255  1.0
  O  O8  1  0.250  0.289  0.970  1.0
  O  O9  1  0.250  0.219  0.514  1.0
  O  O10  1  0.750  0.781  0.486  1.0
  O  O11  1  0.750  0.711  0.030  1.0
  O  O12  1  0.480  0.481  0.719  1.0
  O  O13  1  0.019  0.024  0.753  1.0
  O  O14  1  0.481  0.024  0.753  1.0
  O  O15  1  0.020  0.481  0.719  1.0
  O  O16  1  0.981  0.976  0.247  1.0
  O  O17  1  0.520  0.519  0.281  1.0
  O  O18  1  0.980  0.519  0.281  1.0
  O  O19  1  0.519  0.976  0.247  1.0
[/CIF]
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