The material described by KBa4Sb3O crystallizes in the tetragonal I4/mcm space group. K(1) is bonded in a square co-planar geometry to four equivalent Sb(1) atoms. Ba(1) is bonded in a single-bond geometry to two equivalent Sb(2), three equivalent Sb(1), and one O(1) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to two equivalent K(1), six equivalent Ba(1), and one Sb(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_KBa4Sb3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.536
_cell_length_b   10.536
_cell_length_c   10.536
_cell_angle_alpha   129.710
_cell_angle_beta   129.710
_cell_angle_gamma   73.871
_symmetry_Int_Tables_number   1
_cell_volume   675.228
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.812  0.996  0.500  1.0
  Ba  Ba3  1  0.496  0.312  0.500  1.0
  Ba  Ba4  1  0.996  0.496  0.184  1.0
  Ba  Ba5  1  0.188  0.004  0.500  1.0
  Ba  Ba6  1  0.688  0.188  0.184  1.0
  Ba  Ba7  1  0.004  0.504  0.816  1.0
  Ba  Ba8  1  0.312  0.812  0.816  1.0
  Ba  Ba9  1  0.504  0.688  0.500  1.0
  Sb  Sb10  1  0.884  0.616  0.500  1.0
  Sb  Sb11  1  0.250  0.250  0.000  1.0
  Sb  Sb12  1  0.384  0.884  0.269  1.0
  Sb  Sb13  1  0.616  0.116  0.731  1.0
  Sb  Sb14  1  0.116  0.384  0.500  1.0
  Sb  Sb15  1  0.750  0.750  0.000  1.0
  O  O16  1  0.250  0.750  0.500  1.0
  O  O17  1  0.750  0.250  0.500  1.0
[/CIF]
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The material described by KBa4Sb3O crystallizes in the tetragonal I4/mcm space group. K(1) is bonded in a square co-planar geometry to four equivalent Sb(1) atoms. Ba(1) is bonded in a single-bond geometry to two equivalent Sb(2), three equivalent Sb(1), and one O(1) atom. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to two equivalent K(1), six equivalent Ba(1), and one Sb(1) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_KBa4Sb3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.536
_cell_length_b   10.536
_cell_length_c   10.536
_cell_angle_alpha   129.710
_cell_angle_beta   129.710
_cell_angle_gamma   73.871
_symmetry_Int_Tables_number   1
_cell_volume   675.228
_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  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.812  0.996  0.500  1.0
  Ba  Ba3  1  0.496  0.312  0.500  1.0
  Ba  Ba4  1  0.996  0.496  0.184  1.0
  Ba  Ba5  1  0.188  0.004  0.500  1.0
  Ba  Ba6  1  0.688  0.188  0.184  1.0
  Ba  Ba7  1  0.004  0.504  0.816  1.0
  Ba  Ba8  1  0.312  0.812  0.816  1.0
  Ba  Ba9  1  0.504  0.688  0.500  1.0
  Sb  Sb10  1  0.884  0.616  0.500  1.0
  Sb  Sb11  1  0.250  0.250  0.000  1.0
  Sb  Sb12  1  0.384  0.884  0.269  1.0
  Sb  Sb13  1  0.616  0.116  0.731  1.0
  Sb  Sb14  1  0.116  0.384  0.500  1.0
  Sb  Sb15  1  0.750  0.750  0.000  1.0
  O  O16  1  0.250  0.750  0.500  1.0
  O  O17  1  0.750  0.250  0.500  1.0
[/CIF]
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