The crystal structure described by Li2FePO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Fe(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. P(1) is bonded to four equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2FePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.495
_cell_length_b   6.430
_cell_length_c   6.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.826
_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
  Fe  Fe0  1  0.931  0.500  0.000  1.0
  Fe  Fe1  1  0.069  1.000  0.500  1.0
  Li  Li2  1  0.500  0.250  0.750  1.0
  Li  Li3  1  0.500  0.750  0.750  1.0
  Li  Li4  1  0.500  0.750  0.250  1.0
  Li  Li5  1  0.500  0.250  0.250  1.0
  O  O6  1  0.332  0.500  1.000  1.0
  O  O7  1  0.668  0.000  0.500  1.0
  O  O8  1  0.795  0.806  0.000  1.0
  O  O9  1  0.795  0.194  1.000  1.0
  O  O10  1  0.205  0.000  0.806  1.0
  O  O11  1  0.795  0.500  0.694  1.0
  O  O12  1  0.205  0.694  0.500  1.0
  O  O13  1  0.205  0.306  0.500  1.0
  O  O14  1  0.795  0.500  0.306  1.0
  O  O15  1  0.205  1.000  0.194  1.0
  P  P16  1  0.000  0.000  0.000  1.0
  P  P17  1  1.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Li2FePO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. Fe(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. P(1) is bonded to four equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Li(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Li2FePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.495
_cell_length_b   6.430
_cell_length_c   6.430
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.826
_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
  Fe  Fe0  1  0.931  0.500  0.000  1.0
  Fe  Fe1  1  0.069  1.000  0.500  1.0
  Li  Li2  1  0.500  0.250  0.750  1.0
  Li  Li3  1  0.500  0.750  0.750  1.0
  Li  Li4  1  0.500  0.750  0.250  1.0
  Li  Li5  1  0.500  0.250  0.250  1.0
  O  O6  1  0.332  0.500  1.000  1.0
  O  O7  1  0.668  0.000  0.500  1.0
  O  O8  1  0.795  0.806  0.000  1.0
  O  O9  1  0.795  0.194  1.000  1.0
  O  O10  1  0.205  0.000  0.806  1.0
  O  O11  1  0.795  0.500  0.694  1.0
  O  O12  1  0.205  0.694  0.500  1.0
  O  O13  1  0.205  0.306  0.500  1.0
  O  O14  1  0.795  0.500  0.306  1.0
  O  O15  1  0.205  1.000  0.194  1.0
  P  P16  1  0.000  0.000  0.000  1.0
  P  P17  1  1.000  0.500  0.500  1.0
[/CIF]
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