The material structure described by Li2Fe(PO4)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(1) atoms. Fe(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.880
_cell_length_b   4.880
_cell_length_c   6.411
_cell_angle_alpha   88.965
_cell_angle_beta   88.965
_cell_angle_gamma   66.704
_symmetry_Int_Tables_number   1
_cell_volume   140.158
_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  0.497  0.497  0.488  1.0
  Li  Li1  1  0.824  0.824  0.729  1.0
  Fe  Fe2  1  0.497  0.497  0.009  1.0
  P  P3  1  0.149  0.149  0.765  1.0
  P  P4  1  0.854  0.854  0.233  1.0
  O  O5  1  0.266  0.800  0.770  1.0
  O  O6  1  0.260  0.260  0.956  1.0
  O  O7  1  0.254  0.254  0.564  1.0
  O  O8  1  0.200  0.726  0.228  1.0
  O  O9  1  0.726  0.200  0.228  1.0
  O  O10  1  0.753  0.753  0.440  1.0
  O  O11  1  0.800  0.266  0.770  1.0
  O  O12  1  0.741  0.741  0.039  1.0
[/CIF]
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The material structure described by Li2Fe(PO4)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(5), one O(6), and two equivalent O(1) atoms. Fe(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-56°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. is represented by the CIF file [CIF]
data_Li2Fe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.880
_cell_length_b   4.880
_cell_length_c   6.411
_cell_angle_alpha   88.965
_cell_angle_beta   88.965
_cell_angle_gamma   66.704
_symmetry_Int_Tables_number   1
_cell_volume   140.158
_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  0.497  0.497  0.488  1.0
  Li  Li1  1  0.824  0.824  0.729  1.0
  Fe  Fe2  1  0.497  0.497  0.009  1.0
  P  P3  1  0.149  0.149  0.765  1.0
  P  P4  1  0.854  0.854  0.233  1.0
  O  O5  1  0.266  0.800  0.770  1.0
  O  O6  1  0.260  0.260  0.956  1.0
  O  O7  1  0.254  0.254  0.564  1.0
  O  O8  1  0.200  0.726  0.228  1.0
  O  O9  1  0.726  0.200  0.228  1.0
  O  O10  1  0.753  0.753  0.440  1.0
  O  O11  1  0.800  0.266  0.770  1.0
  O  O12  1  0.741  0.741  0.039  1.0
[/CIF]
.