The material described by LiFePO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. 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 Li(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to 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 two equivalent Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one 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   6.458
_cell_length_b   7.148
_cell_length_c   7.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.979
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.250  0.143  0.728  1.0
  Fe  Fe5  1  0.750  0.357  0.228  1.0
  Fe  Fe6  1  0.250  0.643  0.772  1.0
  Fe  Fe7  1  0.750  0.857  0.272  1.0
  P  P8  1  0.750  0.125  0.627  1.0
  P  P9  1  0.250  0.375  0.127  1.0
  P  P10  1  0.750  0.625  0.873  1.0
  P  P11  1  0.250  0.875  0.373  1.0
  O  O12  1  0.250  0.056  0.483  1.0
  O  O13  1  0.750  0.105  0.166  1.0
  O  O14  1  0.560  0.130  0.754  1.0
  O  O15  1  0.940  0.130  0.754  1.0
  O  O16  1  0.250  0.199  0.004  1.0
  O  O17  1  0.750  0.301  0.504  1.0
  O  O18  1  0.060  0.370  0.254  1.0
  O  O19  1  0.440  0.370  0.254  1.0
  O  O20  1  0.250  0.395  0.666  1.0
  O  O21  1  0.750  0.444  0.983  1.0
  O  O22  1  0.250  0.556  0.017  1.0
  O  O23  1  0.750  0.605  0.334  1.0
  O  O24  1  0.560  0.630  0.746  1.0
  O  O25  1  0.940  0.630  0.746  1.0
  O  O26  1  0.250  0.699  0.496  1.0
  O  O27  1  0.750  0.801  0.996  1.0
  O  O28  1  0.060  0.870  0.246  1.0
  O  O29  1  0.440  0.870  0.246  1.0
  O  O30  1  0.250  0.895  0.834  1.0
  O  O31  1  0.750  0.944  0.517  1.0
[/CIF]
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The material described by LiFePO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Fe(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. 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 Li(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to 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 two equivalent Li(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one 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   6.458
_cell_length_b   7.148
_cell_length_c   7.495
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.979
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.250  0.143  0.728  1.0
  Fe  Fe5  1  0.750  0.357  0.228  1.0
  Fe  Fe6  1  0.250  0.643  0.772  1.0
  Fe  Fe7  1  0.750  0.857  0.272  1.0
  P  P8  1  0.750  0.125  0.627  1.0
  P  P9  1  0.250  0.375  0.127  1.0
  P  P10  1  0.750  0.625  0.873  1.0
  P  P11  1  0.250  0.875  0.373  1.0
  O  O12  1  0.250  0.056  0.483  1.0
  O  O13  1  0.750  0.105  0.166  1.0
  O  O14  1  0.560  0.130  0.754  1.0
  O  O15  1  0.940  0.130  0.754  1.0
  O  O16  1  0.250  0.199  0.004  1.0
  O  O17  1  0.750  0.301  0.504  1.0
  O  O18  1  0.060  0.370  0.254  1.0
  O  O19  1  0.440  0.370  0.254  1.0
  O  O20  1  0.250  0.395  0.666  1.0
  O  O21  1  0.750  0.444  0.983  1.0
  O  O22  1  0.250  0.556  0.017  1.0
  O  O23  1  0.750  0.605  0.334  1.0
  O  O24  1  0.560  0.630  0.746  1.0
  O  O25  1  0.940  0.630  0.746  1.0
  O  O26  1  0.250  0.699  0.496  1.0
  O  O27  1  0.750  0.801  0.996  1.0
  O  O28  1  0.060  0.870  0.246  1.0
  O  O29  1  0.440  0.870  0.246  1.0
  O  O30  1  0.250  0.895  0.834  1.0
  O  O31  1  0.750  0.944  0.517  1.0
[/CIF]
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