The material described by K3Ba crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Ba(1) atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent K(1)K8Ba4 cuboctahedra, edges with eight equivalent K(1)K8Ba4 cuboctahedra, edges with eight equivalent Ba(1)K12 cuboctahedra, faces with four equivalent Ba(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Ba4 cuboctahedra. In the second K site, K(2) is bonded in a square co-planar geometry to eight equivalent K(1) and four equivalent Ba(1) atoms. Ba(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form BaK12 cuboctahedra that share corners with four equivalent Ba(1)K12 cuboctahedra, edges with eight equivalent Ba(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Ba4 cuboctahedra, faces with four equivalent Ba(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Ba4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Ba
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.450
_cell_length_b   8.450
_cell_length_c   8.450
_cell_angle_alpha   136.396
_cell_angle_beta   136.396
_cell_angle_gamma   63.369
_symmetry_Int_Tables_number   1
_cell_volume   283.327
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by K3Ba crystallizes in the tetragonal I4/mmm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent K(1), four equivalent K(2), and four equivalent Ba(1) atoms to form distorted KK8Ba4 cuboctahedra that share corners with twelve equivalent K(1)K8Ba4 cuboctahedra, edges with eight equivalent K(1)K8Ba4 cuboctahedra, edges with eight equivalent Ba(1)K12 cuboctahedra, faces with four equivalent Ba(1)K12 cuboctahedra, and faces with ten equivalent K(1)K8Ba4 cuboctahedra. In the second K site, K(2) is bonded in a square co-planar geometry to eight equivalent K(1) and four equivalent Ba(1) atoms. Ba(1) is bonded to four equivalent K(2) and eight equivalent K(1) atoms to form BaK12 cuboctahedra that share corners with four equivalent Ba(1)K12 cuboctahedra, edges with eight equivalent Ba(1)K12 cuboctahedra, edges with sixteen equivalent K(1)K8Ba4 cuboctahedra, faces with four equivalent Ba(1)K12 cuboctahedra, and faces with eight equivalent K(1)K8Ba4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3Ba
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.450
_cell_length_b   8.450
_cell_length_c   8.450
_cell_angle_alpha   136.396
_cell_angle_beta   136.396
_cell_angle_gamma   63.369
_symmetry_Int_Tables_number   1
_cell_volume   283.327
_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  0.750  0.250  0.500  1.0
  K  K1  1  0.250  0.750  0.500  1.0
  K  K2  1  0.500  0.500  0.000  1.0
  Ba  Ba3  1  0.000  0.000  0.000  1.0
[/CIF]
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