The material described by Li2Fe(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.929
_cell_length_b   4.927
_cell_length_c   7.326
_cell_angle_alpha   89.957
_cell_angle_beta   90.027
_cell_angle_gamma   120.017
_symmetry_Int_Tables_number   1
_cell_volume   154.046
_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  0.333  0.667  0.697  1.0
  Li  Li1  1  0.667  0.333  0.303  1.0
  Fe  Fe2  1  0.000  0.000  1.000  1.0
  P  P3  1  0.334  0.666  0.228  1.0
  P  P4  1  0.666  0.334  0.772  1.0
  O  O5  1  0.046  0.690  0.163  1.0
  O  O6  1  0.333  0.666  0.438  1.0
  O  O7  1  0.310  0.355  0.163  1.0
  O  O8  1  0.645  0.954  0.163  1.0
  O  O9  1  0.355  0.046  0.837  1.0
  O  O10  1  0.690  0.645  0.837  1.0
  O  O11  1  0.667  0.334  0.562  1.0
  O  O12  1  0.954  0.310  0.837  1.0
[/CIF]
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The material described by Li2Fe(PO4)2 crystallizes in the trigonal P-3 space group. Li(1) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.929
_cell_length_b   4.927
_cell_length_c   7.326
_cell_angle_alpha   89.957
_cell_angle_beta   90.027
_cell_angle_gamma   120.017
_symmetry_Int_Tables_number   1
_cell_volume   154.046
_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  0.333  0.667  0.697  1.0
  Li  Li1  1  0.667  0.333  0.303  1.0
  Fe  Fe2  1  0.000  0.000  1.000  1.0
  P  P3  1  0.334  0.666  0.228  1.0
  P  P4  1  0.666  0.334  0.772  1.0
  O  O5  1  0.046  0.690  0.163  1.0
  O  O6  1  0.333  0.666  0.438  1.0
  O  O7  1  0.310  0.355  0.163  1.0
  O  O8  1  0.645  0.954  0.163  1.0
  O  O9  1  0.355  0.046  0.837  1.0
  O  O10  1  0.690  0.645  0.837  1.0
  O  O11  1  0.667  0.334  0.562  1.0
  O  O12  1  0.954  0.310  0.837  1.0
[/CIF]
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