The compound described by LiBaP crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a trigonal planar geometry to six equivalent Ba(1) and three equivalent P(1) atoms. Ba(1) is bonded to six equivalent Li(1) and six equivalent P(1) atoms to form a mixture of distorted face and edge-sharing BaLi6P6 cuboctahedra. P(1) is bonded in a distorted trigonal planar geometry to three equivalent Li(1) and six equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaLiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.524
_cell_length_b   4.524
_cell_length_c   8.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   155.106
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.333  0.667  0.250  1.0
  Li  Li3  1  0.667  0.333  0.750  1.0
  P  P4  1  0.333  0.667  0.750  1.0
  P  P5  1  0.667  0.333  0.250  1.0
[/CIF]
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The compound described by LiBaP crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a trigonal planar geometry to six equivalent Ba(1) and three equivalent P(1) atoms. Ba(1) is bonded to six equivalent Li(1) and six equivalent P(1) atoms to form a mixture of distorted face and edge-sharing BaLi6P6 cuboctahedra. P(1) is bonded in a distorted trigonal planar geometry to three equivalent Li(1) and six equivalent Ba(1) atoms. is represented by the CIF card [CIF]
data_BaLiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.524
_cell_length_b   4.524
_cell_length_c   8.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   155.106
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.333  0.667  0.250  1.0
  Li  Li3  1  0.667  0.333  0.750  1.0
  P  P4  1  0.333  0.667  0.750  1.0
  P  P5  1  0.667  0.333  0.250  1.0
[/CIF]
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