The material described by KSr2(BiO3)3 crystallizes in the trigonal P-3m1 space group. K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with six equivalent K(1)O12 cuboctahedra, corners with six equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Bi(2)O6 octahedra, and faces with six equivalent Bi(1)O6 octahedra. Sr(1) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent K(1)O12 cuboctahedra, corners with nine equivalent Sr(1)O12 cuboctahedra, faces with three equivalent K(1)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Bi(2)O6 octahedra, and faces with five equivalent Bi(1)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra, corners with three equivalent Bi(2)O6 octahedra, faces with three equivalent K(1)O12 cuboctahedra, and faces with five equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Bi site, Bi(2) is bonded to six equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded to one K(1), three equivalent Sr(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner, face, and edge-sharing OKSr3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSr2(BiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.126
_cell_length_b   6.126
_cell_length_c   7.554
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.470
_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
  Sr  Sr1  1  0.333  0.667  0.637  1.0
  Sr  Sr2  1  0.667  0.333  0.363  1.0
  Bi  Bi3  1  0.333  0.667  0.159  1.0
  Bi  Bi4  1  0.000  0.000  0.500  1.0
  Bi  Bi5  1  0.667  0.333  0.841  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.652  0.826  0.352  1.0
  O  O8  1  0.348  0.174  0.648  1.0
  O  O9  1  0.174  0.826  0.352  1.0
  O  O10  1  0.826  0.174  0.648  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.174  0.348  0.352  1.0
  O  O14  1  0.826  0.652  0.648  1.0
[/CIF]
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The material described by KSr2(BiO3)3 crystallizes in the trigonal P-3m1 space group. K(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form KO12 cuboctahedra that share corners with six equivalent K(1)O12 cuboctahedra, corners with six equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Bi(2)O6 octahedra, and faces with six equivalent Bi(1)O6 octahedra. Sr(1) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent K(1)O12 cuboctahedra, corners with nine equivalent Sr(1)O12 cuboctahedra, faces with three equivalent K(1)O12 cuboctahedra, faces with three equivalent Sr(1)O12 cuboctahedra, faces with three equivalent Bi(2)O6 octahedra, and faces with five equivalent Bi(1)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form BiO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra, corners with three equivalent Bi(2)O6 octahedra, faces with three equivalent K(1)O12 cuboctahedra, and faces with five equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Bi site, Bi(2) is bonded to six equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with six equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent Sr(1), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded to one K(1), three equivalent Sr(1), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner, face, and edge-sharing OKSr3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KSr2(BiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.126
_cell_length_b   6.126
_cell_length_c   7.554
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.470
_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
  Sr  Sr1  1  0.333  0.667  0.637  1.0
  Sr  Sr2  1  0.667  0.333  0.363  1.0
  Bi  Bi3  1  0.333  0.667  0.159  1.0
  Bi  Bi4  1  0.000  0.000  0.500  1.0
  Bi  Bi5  1  0.667  0.333  0.841  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.652  0.826  0.352  1.0
  O  O8  1  0.348  0.174  0.648  1.0
  O  O9  1  0.174  0.826  0.352  1.0
  O  O10  1  0.826  0.174  0.648  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.174  0.348  0.352  1.0
  O  O14  1  0.826  0.652  0.648  1.0
[/CIF]
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