The compound described by Li4Fe(PO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li4Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.947
_cell_length_b   5.239
_cell_length_c   6.244
_cell_angle_alpha   94.699
_cell_angle_beta   94.639
_cell_angle_gamma   98.470
_symmetry_Int_Tables_number   1
_cell_volume   158.794
_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
  Fe  Fe0  1  0.000  1.000  0.000  1.0
  Li  Li1  1  0.157  0.293  0.515  1.0
  Li  Li2  1  0.843  0.707  0.484  1.0
  Li  Li3  1  0.346  0.618  0.204  1.0
  Li  Li4  1  0.654  0.382  0.796  1.0
  O  O5  1  0.221  0.689  0.915  1.0
  O  O6  1  0.779  0.311  0.085  1.0
  O  O7  1  0.246  0.676  0.510  1.0
  O  O8  1  0.754  0.324  0.490  1.0
  O  O9  1  0.320  0.191  0.239  1.0
  O  O10  1  0.680  0.809  0.761  1.0
  O  O11  1  0.298  0.104  0.747  1.0
  O  O12  1  0.702  0.896  0.253  1.0
  P  P13  1  0.366  0.821  0.731  1.0
  P  P14  1  0.634  0.179  0.269  1.0
[/CIF]
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The compound described by Li4Fe(PO4)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-70°. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, and edges with two equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_Li4Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.947
_cell_length_b   5.239
_cell_length_c   6.244
_cell_angle_alpha   94.699
_cell_angle_beta   94.639
_cell_angle_gamma   98.470
_symmetry_Int_Tables_number   1
_cell_volume   158.794
_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
  Fe  Fe0  1  0.000  1.000  0.000  1.0
  Li  Li1  1  0.157  0.293  0.515  1.0
  Li  Li2  1  0.843  0.707  0.484  1.0
  Li  Li3  1  0.346  0.618  0.204  1.0
  Li  Li4  1  0.654  0.382  0.796  1.0
  O  O5  1  0.221  0.689  0.915  1.0
  O  O6  1  0.779  0.311  0.085  1.0
  O  O7  1  0.246  0.676  0.510  1.0
  O  O8  1  0.754  0.324  0.490  1.0
  O  O9  1  0.320  0.191  0.239  1.0
  O  O10  1  0.680  0.809  0.761  1.0
  O  O11  1  0.298  0.104  0.747  1.0
  O  O12  1  0.702  0.896  0.253  1.0
  P  P13  1  0.366  0.821  0.731  1.0
  P  P14  1  0.634  0.179  0.269  1.0
[/CIF]
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