The compound described by LiFePO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.050
_cell_length_c   7.266
_cell_angle_alpha   61.800
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.504
_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  0.562  0.279  0.252  1.0
  Li  Li1  1  0.938  0.779  0.252  1.0
  Li  Li2  1  0.062  0.221  0.748  1.0
  Li  Li3  1  0.438  0.721  0.748  1.0
  Fe  Fe4  1  0.246  0.500  0.250  1.0
  Fe  Fe5  1  0.254  1.000  0.250  1.0
  Fe  Fe6  1  0.746  0.000  0.750  1.0
  Fe  Fe7  1  0.754  0.500  0.750  1.0
  P  P8  1  0.608  0.749  0.250  1.0
  P  P9  1  0.108  0.751  0.750  1.0
  P  P10  1  0.892  0.249  0.250  1.0
  P  P11  1  0.392  0.251  0.750  1.0
  O  O12  1  0.322  0.251  0.250  1.0
  O  O13  1  0.001  0.423  0.263  1.0
  O  O14  1  0.735  0.848  0.065  1.0
  O  O15  1  0.764  0.152  0.435  1.0
  O  O16  1  0.500  0.572  0.240  1.0
  O  O17  1  0.178  0.751  0.250  1.0
  O  O18  1  0.499  0.923  0.263  1.0
  O  O19  1  0.765  0.348  0.065  1.0
  O  O20  1  0.000  0.928  0.760  1.0
  O  O21  1  0.264  0.348  0.565  1.0
  O  O22  1  0.736  0.652  0.435  1.0
  O  O23  1  1.000  0.072  0.240  1.0
  O  O24  1  0.235  0.652  0.935  1.0
  O  O25  1  0.501  0.077  0.737  1.0
  O  O26  1  0.822  0.249  0.750  1.0
  O  O27  1  0.500  0.428  0.760  1.0
  O  O28  1  0.236  0.848  0.565  1.0
  O  O29  1  0.265  0.152  0.935  1.0
  O  O30  1  0.999  0.577  0.737  1.0
  O  O31  1  0.678  0.749  0.750  1.0
[/CIF]
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The compound described by LiFePO5 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted 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 distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.986
_cell_length_b   7.050
_cell_length_c   7.266
_cell_angle_alpha   61.800
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.504
_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  0.562  0.279  0.252  1.0
  Li  Li1  1  0.938  0.779  0.252  1.0
  Li  Li2  1  0.062  0.221  0.748  1.0
  Li  Li3  1  0.438  0.721  0.748  1.0
  Fe  Fe4  1  0.246  0.500  0.250  1.0
  Fe  Fe5  1  0.254  1.000  0.250  1.0
  Fe  Fe6  1  0.746  0.000  0.750  1.0
  Fe  Fe7  1  0.754  0.500  0.750  1.0
  P  P8  1  0.608  0.749  0.250  1.0
  P  P9  1  0.108  0.751  0.750  1.0
  P  P10  1  0.892  0.249  0.250  1.0
  P  P11  1  0.392  0.251  0.750  1.0
  O  O12  1  0.322  0.251  0.250  1.0
  O  O13  1  0.001  0.423  0.263  1.0
  O  O14  1  0.735  0.848  0.065  1.0
  O  O15  1  0.764  0.152  0.435  1.0
  O  O16  1  0.500  0.572  0.240  1.0
  O  O17  1  0.178  0.751  0.250  1.0
  O  O18  1  0.499  0.923  0.263  1.0
  O  O19  1  0.765  0.348  0.065  1.0
  O  O20  1  0.000  0.928  0.760  1.0
  O  O21  1  0.264  0.348  0.565  1.0
  O  O22  1  0.736  0.652  0.435  1.0
  O  O23  1  1.000  0.072  0.240  1.0
  O  O24  1  0.235  0.652  0.935  1.0
  O  O25  1  0.501  0.077  0.737  1.0
  O  O26  1  0.822  0.249  0.750  1.0
  O  O27  1  0.500  0.428  0.760  1.0
  O  O28  1  0.236  0.848  0.565  1.0
  O  O29  1  0.265  0.152  0.935  1.0
  O  O30  1  0.999  0.577  0.737  1.0
  O  O31  1  0.678  0.749  0.750  1.0
[/CIF]
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