The material described by LaFe4P12 crystallizes in the cubic Im-3 space group. La(1) is bonded to twelve equivalent P(1) atoms to form LaP12 cuboctahedra that share faces with eight equivalent Fe(1)P6 octahedra. Fe(1) is bonded to six equivalent P(1) atoms to form FeP6 octahedra that share corners with six equivalent Fe(1)P6 octahedra and faces with two equivalent La(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. P(1) is bonded in a 5-coordinate geometry to one La(1), two equivalent Fe(1), and two equivalent P(1) atoms. is represented by the CIF card [CIF]
data_La(FeP3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.749
_cell_length_b   6.749
_cell_length_c   6.749
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   236.620
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  P  P5  1  0.203  0.354  0.849  1.0
  P  P6  1  0.646  0.151  0.797  1.0
  P  P7  1  0.506  0.354  0.151  1.0
  P  P8  1  0.354  0.151  0.506  1.0
  P  P9  1  0.646  0.849  0.494  1.0
  P  P10  1  0.354  0.849  0.203  1.0
  P  P11  1  0.151  0.506  0.354  1.0
  P  P12  1  0.849  0.494  0.646  1.0
  P  P13  1  0.797  0.646  0.151  1.0
  P  P14  1  0.849  0.203  0.354  1.0
  P  P15  1  0.151  0.797  0.646  1.0
  P  P16  1  0.494  0.646  0.849  1.0
[/CIF]
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The material described by LaFe4P12 crystallizes in the cubic Im-3 space group. La(1) is bonded to twelve equivalent P(1) atoms to form LaP12 cuboctahedra that share faces with eight equivalent Fe(1)P6 octahedra. Fe(1) is bonded to six equivalent P(1) atoms to form FeP6 octahedra that share corners with six equivalent Fe(1)P6 octahedra and faces with two equivalent La(1)P12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. P(1) is bonded in a 5-coordinate geometry to one La(1), two equivalent Fe(1), and two equivalent P(1) atoms. is represented by the CIF card [CIF]
data_La(FeP3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.749
_cell_length_b   6.749
_cell_length_c   6.749
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   236.620
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  P  P5  1  0.203  0.354  0.849  1.0
  P  P6  1  0.646  0.151  0.797  1.0
  P  P7  1  0.506  0.354  0.151  1.0
  P  P8  1  0.354  0.151  0.506  1.0
  P  P9  1  0.646  0.849  0.494  1.0
  P  P10  1  0.354  0.849  0.203  1.0
  P  P11  1  0.151  0.506  0.354  1.0
  P  P12  1  0.849  0.494  0.646  1.0
  P  P13  1  0.797  0.646  0.151  1.0
  P  P14  1  0.849  0.203  0.354  1.0
  P  P15  1  0.151  0.797  0.646  1.0
  P  P16  1  0.494  0.646  0.849  1.0
[/CIF]
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