The structure described by LiFePO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-73°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.148
_cell_length_b   7.598
_cell_length_c   7.853
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.779
_cell_formula_units_Z   4
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  0.250  0.143  0.669  1.0
  Li  Li1  1  0.750  0.357  0.169  1.0
  Li  Li2  1  0.250  0.643  0.831  1.0
  Li  Li3  1  0.750  0.857  0.331  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.750  0.131  0.664  1.0
  P  P9  1  0.250  0.369  0.164  1.0
  P  P10  1  0.750  0.631  0.836  1.0
  P  P11  1  0.250  0.869  0.336  1.0
  O  O12  1  0.250  0.017  0.462  1.0
  O  O13  1  0.750  0.105  0.094  1.0
  O  O14  1  0.542  0.124  0.778  1.0
  O  O15  1  0.958  0.124  0.778  1.0
  O  O16  1  0.250  0.184  0.073  1.0
  O  O17  1  0.750  0.316  0.573  1.0
  O  O18  1  0.042  0.376  0.278  1.0
  O  O19  1  0.458  0.376  0.278  1.0
  O  O20  1  0.250  0.395  0.594  1.0
  O  O21  1  0.750  0.483  0.962  1.0
  O  O22  1  0.250  0.517  0.038  1.0
  O  O23  1  0.750  0.605  0.406  1.0
  O  O24  1  0.542  0.624  0.722  1.0
  O  O25  1  0.958  0.624  0.722  1.0
  O  O26  1  0.250  0.684  0.427  1.0
  O  O27  1  0.750  0.816  0.927  1.0
  O  O28  1  0.042  0.876  0.222  1.0
  O  O29  1  0.458  0.876  0.222  1.0
  O  O30  1  0.250  0.895  0.906  1.0
  O  O31  1  0.750  0.983  0.538  1.0
[/CIF]
.
The structure described by LiFePO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-73°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.148
_cell_length_b   7.598
_cell_length_c   7.853
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.779
_cell_formula_units_Z   4
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  0.250  0.143  0.669  1.0
  Li  Li1  1  0.750  0.357  0.169  1.0
  Li  Li2  1  0.250  0.643  0.831  1.0
  Li  Li3  1  0.750  0.857  0.331  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.500  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  P  P8  1  0.750  0.131  0.664  1.0
  P  P9  1  0.250  0.369  0.164  1.0
  P  P10  1  0.750  0.631  0.836  1.0
  P  P11  1  0.250  0.869  0.336  1.0
  O  O12  1  0.250  0.017  0.462  1.0
  O  O13  1  0.750  0.105  0.094  1.0
  O  O14  1  0.542  0.124  0.778  1.0
  O  O15  1  0.958  0.124  0.778  1.0
  O  O16  1  0.250  0.184  0.073  1.0
  O  O17  1  0.750  0.316  0.573  1.0
  O  O18  1  0.042  0.376  0.278  1.0
  O  O19  1  0.458  0.376  0.278  1.0
  O  O20  1  0.250  0.395  0.594  1.0
  O  O21  1  0.750  0.483  0.962  1.0
  O  O22  1  0.250  0.517  0.038  1.0
  O  O23  1  0.750  0.605  0.406  1.0
  O  O24  1  0.542  0.624  0.722  1.0
  O  O25  1  0.958  0.624  0.722  1.0
  O  O26  1  0.250  0.684  0.427  1.0
  O  O27  1  0.750  0.816  0.927  1.0
  O  O28  1  0.042  0.876  0.222  1.0
  O  O29  1  0.458  0.876  0.222  1.0
  O  O30  1  0.250  0.895  0.906  1.0
  O  O31  1  0.750  0.983  0.538  1.0
[/CIF]
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