The material structure described by Li3Fe2(PO5)2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with four equivalent Li(2)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. Fe(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li3Fe2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.441
_cell_length_b   6.441
_cell_length_c   8.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.708
_symmetry_Int_Tables_number   1
_cell_volume   360.564
_cell_formula_units_Z   2
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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.743  0.743  0.797  1.0
  Fe  Fe7  1  0.757  0.757  0.297  1.0
  Fe  Fe8  1  0.243  0.243  0.703  1.0
  Fe  Fe9  1  0.257  0.257  0.203  1.0
  P  P10  1  0.253  0.753  0.750  1.0
  P  P11  1  0.247  0.747  0.250  1.0
  P  P12  1  0.753  0.253  0.750  1.0
  P  P13  1  0.747  0.247  0.250  1.0
  O  O14  1  0.445  0.759  0.857  1.0
  O  O15  1  0.055  0.753  0.852  1.0
  O  O16  1  0.774  0.774  0.096  1.0
  O  O17  1  0.445  0.747  0.352  1.0
  O  O18  1  0.055  0.741  0.357  1.0
  O  O19  1  0.726  0.726  0.596  1.0
  O  O20  1  0.259  0.945  0.643  1.0
  O  O21  1  0.247  0.945  0.148  1.0
  O  O22  1  0.753  0.055  0.852  1.0
  O  O23  1  0.741  0.055  0.357  1.0
  O  O24  1  0.555  0.241  0.143  1.0
  O  O25  1  0.555  0.253  0.648  1.0
  O  O26  1  0.274  0.274  0.404  1.0
  O  O27  1  0.226  0.226  0.904  1.0
  O  O28  1  0.945  0.247  0.148  1.0
  O  O29  1  0.945  0.259  0.643  1.0
  O  O30  1  0.759  0.445  0.857  1.0
  O  O31  1  0.747  0.445  0.352  1.0
  O  O32  1  0.241  0.555  0.143  1.0
  O  O33  1  0.253  0.555  0.648  1.0
[/CIF]
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The material structure described by Li3Fe2(PO5)2 crystallizes in the orthorhombic Cmce space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with four equivalent Li(2)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. Fe(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra and corners with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li3Fe2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.441
_cell_length_b   6.441
_cell_length_c   8.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.708
_symmetry_Int_Tables_number   1
_cell_volume   360.564
_cell_formula_units_Z   2
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  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.743  0.743  0.797  1.0
  Fe  Fe7  1  0.757  0.757  0.297  1.0
  Fe  Fe8  1  0.243  0.243  0.703  1.0
  Fe  Fe9  1  0.257  0.257  0.203  1.0
  P  P10  1  0.253  0.753  0.750  1.0
  P  P11  1  0.247  0.747  0.250  1.0
  P  P12  1  0.753  0.253  0.750  1.0
  P  P13  1  0.747  0.247  0.250  1.0
  O  O14  1  0.445  0.759  0.857  1.0
  O  O15  1  0.055  0.753  0.852  1.0
  O  O16  1  0.774  0.774  0.096  1.0
  O  O17  1  0.445  0.747  0.352  1.0
  O  O18  1  0.055  0.741  0.357  1.0
  O  O19  1  0.726  0.726  0.596  1.0
  O  O20  1  0.259  0.945  0.643  1.0
  O  O21  1  0.247  0.945  0.148  1.0
  O  O22  1  0.753  0.055  0.852  1.0
  O  O23  1  0.741  0.055  0.357  1.0
  O  O24  1  0.555  0.241  0.143  1.0
  O  O25  1  0.555  0.253  0.648  1.0
  O  O26  1  0.274  0.274  0.404  1.0
  O  O27  1  0.226  0.226  0.904  1.0
  O  O28  1  0.945  0.247  0.148  1.0
  O  O29  1  0.945  0.259  0.643  1.0
  O  O30  1  0.759  0.445  0.857  1.0
  O  O31  1  0.747  0.445  0.352  1.0
  O  O32  1  0.241  0.555  0.143  1.0
  O  O33  1  0.253  0.555  0.648  1.0
[/CIF]
.