The material structure described by KBaP is half-Heusler structured and crystallizes in the cubic F-43m space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent P(1) atoms. Ba(1) is bonded in a distorted q6 geometry to four equivalent K(1) and six equivalent P(1) atoms. P(1) is bonded to four equivalent K(1) and six equivalent Ba(1) atoms to form a mixture of distorted face and corner-sharing PK4Ba6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.208
_cell_length_c   5.208
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   99.863
_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  0.750  0.750  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by KBaP is half-Heusler structured and crystallizes in the cubic F-43m space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent P(1) atoms. Ba(1) is bonded in a distorted q6 geometry to four equivalent K(1) and six equivalent P(1) atoms. P(1) is bonded to four equivalent K(1) and six equivalent Ba(1) atoms to form a mixture of distorted face and corner-sharing PK4Ba6 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   5.208
_cell_length_c   5.208
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   99.863
_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  0.750  0.750  1.0
  Ba  Ba1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.000  0.000  0.000  1.0
[/CIF]
.