The compound described by Li3LaP2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(2) and six equivalent P(1) atoms to form distorted LiLi6P6 cuboctahedra that share corners with twelve equivalent La(1)P6 octahedra, corners with six equivalent Li(2)Li3P4 tetrahedra, faces with six equivalent Li(1)Li6P6 cuboctahedra, faces with two equivalent La(1)P6 octahedra, and faces with six equivalent Li(2)Li3P4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent P(1) atoms to form distorted LiLi3P4 tetrahedra that share corners with three equivalent Li(1)Li6P6 cuboctahedra, corners with six equivalent La(1)P6 octahedra, corners with three equivalent Li(2)Li3P4 tetrahedra, edges with three equivalent La(1)P6 octahedra, edges with six equivalent Li(2)Li3P4 tetrahedra, faces with three equivalent Li(1)Li6P6 cuboctahedra, and faces with three equivalent Li(2)Li3P4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-53°. La(1) is bonded to six equivalent P(1) atoms to form LaP6 octahedra that share corners with twelve equivalent Li(1)Li6P6 cuboctahedra, corners with twelve equivalent Li(2)Li3P4 tetrahedra, edges with six equivalent La(1)P6 octahedra, edges with six equivalent Li(2)Li3P4 tetrahedra, and faces with two equivalent Li(1)Li6P6 cuboctahedra. P(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3LaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.228
_cell_length_b   4.228
_cell_length_c   6.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   106.539
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.667  0.333  0.362  1.0
  Li  Li2  1  0.333  0.667  0.638  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.333  0.667  0.263  1.0
  P  P5  1  0.667  0.333  0.737  1.0
[/CIF]
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The compound described by Li3LaP2 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent Li(2) and six equivalent P(1) atoms to form distorted LiLi6P6 cuboctahedra that share corners with twelve equivalent La(1)P6 octahedra, corners with six equivalent Li(2)Li3P4 tetrahedra, faces with six equivalent Li(1)Li6P6 cuboctahedra, faces with two equivalent La(1)P6 octahedra, and faces with six equivalent Li(2)Li3P4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second Li site, Li(2) is bonded to three equivalent Li(1) and four equivalent P(1) atoms to form distorted LiLi3P4 tetrahedra that share corners with three equivalent Li(1)Li6P6 cuboctahedra, corners with six equivalent La(1)P6 octahedra, corners with three equivalent Li(2)Li3P4 tetrahedra, edges with three equivalent La(1)P6 octahedra, edges with six equivalent Li(2)Li3P4 tetrahedra, faces with three equivalent Li(1)Li6P6 cuboctahedra, and faces with three equivalent Li(2)Li3P4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-53°. La(1) is bonded to six equivalent P(1) atoms to form LaP6 octahedra that share corners with twelve equivalent Li(1)Li6P6 cuboctahedra, corners with twelve equivalent Li(2)Li3P4 tetrahedra, edges with six equivalent La(1)P6 octahedra, edges with six equivalent Li(2)Li3P4 tetrahedra, and faces with two equivalent Li(1)Li6P6 cuboctahedra. P(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Li(2), and three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3LaP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.228
_cell_length_b   4.228
_cell_length_c   6.883
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   106.539
_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
  Li  Li0  1  0.000  0.000  0.500  1.0
  Li  Li1  1  0.667  0.333  0.362  1.0
  Li  Li2  1  0.333  0.667  0.638  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  P  P4  1  0.333  0.667  0.263  1.0
  P  P5  1  0.667  0.333  0.737  1.0
[/CIF]
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