The material described by KBa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to twelve equivalent Ba(1) atoms to form KBa12 cuboctahedra that share corners with six equivalent K(1)Ba12 cuboctahedra, corners with twelve equivalent Ba(1)K4Ba8 cuboctahedra, edges with eighteen equivalent Ba(1)K4Ba8 cuboctahedra, faces with eight equivalent K(1)Ba12 cuboctahedra, and faces with twelve equivalent Ba(1)K4Ba8 cuboctahedra. Ba(1) is bonded to four equivalent K(1) and eight equivalent Ba(1) atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent K(1)Ba12 cuboctahedra, corners with fourteen equivalent Ba(1)K4Ba8 cuboctahedra, edges with six equivalent K(1)Ba12 cuboctahedra, edges with twelve equivalent Ba(1)K4Ba8 cuboctahedra, faces with four equivalent K(1)Ba12 cuboctahedra, and faces with sixteen equivalent Ba(1)K4Ba8 cuboctahedra. is represented by the CIF file [CIF]
data_KBa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.080
_cell_length_b   9.080
_cell_length_c   7.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   532.110
_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  0.667  0.333  0.250  1.0
  K  K1  1  0.333  0.667  0.750  1.0
  Ba  Ba2  1  0.837  0.675  0.750  1.0
  Ba  Ba3  1  0.163  0.837  0.250  1.0
  Ba  Ba4  1  0.675  0.837  0.250  1.0
  Ba  Ba5  1  0.163  0.325  0.250  1.0
  Ba  Ba6  1  0.325  0.163  0.750  1.0
  Ba  Ba7  1  0.837  0.163  0.750  1.0
[/CIF]
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The material described by KBa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to twelve equivalent Ba(1) atoms to form KBa12 cuboctahedra that share corners with six equivalent K(1)Ba12 cuboctahedra, corners with twelve equivalent Ba(1)K4Ba8 cuboctahedra, edges with eighteen equivalent Ba(1)K4Ba8 cuboctahedra, faces with eight equivalent K(1)Ba12 cuboctahedra, and faces with twelve equivalent Ba(1)K4Ba8 cuboctahedra. Ba(1) is bonded to four equivalent K(1) and eight equivalent Ba(1) atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent K(1)Ba12 cuboctahedra, corners with fourteen equivalent Ba(1)K4Ba8 cuboctahedra, edges with six equivalent K(1)Ba12 cuboctahedra, edges with twelve equivalent Ba(1)K4Ba8 cuboctahedra, faces with four equivalent K(1)Ba12 cuboctahedra, and faces with sixteen equivalent Ba(1)K4Ba8 cuboctahedra. is represented by the CIF file [CIF]
data_KBa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.080
_cell_length_b   9.080
_cell_length_c   7.452
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   532.110
_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  0.667  0.333  0.250  1.0
  K  K1  1  0.333  0.667  0.750  1.0
  Ba  Ba2  1  0.837  0.675  0.750  1.0
  Ba  Ba3  1  0.163  0.837  0.250  1.0
  Ba  Ba4  1  0.675  0.837  0.250  1.0
  Ba  Ba5  1  0.163  0.325  0.250  1.0
  Ba  Ba6  1  0.325  0.163  0.750  1.0
  Ba  Ba7  1  0.837  0.163  0.750  1.0
[/CIF]
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