The material described by LiFePO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. 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 LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), 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(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)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 41-57°. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), 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(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.165
_cell_length_b   7.165
_cell_length_c   10.710
_cell_angle_alpha   70.034
_cell_angle_beta   70.034
_cell_angle_gamma   43.583
_symmetry_Int_Tables_number   1
_cell_volume   352.504
_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  0.990  0.010  0.750  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.010  0.990  0.250  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.619  0.629  0.816  1.0
  P  P9  1  0.629  0.619  0.316  1.0
  P  P10  1  0.381  0.371  0.184  1.0
  P  P11  1  0.371  0.381  0.684  1.0
  O  O12  1  0.310  0.318  0.837  1.0
  O  O13  1  0.690  0.712  0.896  1.0
  O  O14  1  0.163  0.092  0.042  1.0
  O  O15  1  0.309  0.791  0.853  1.0
  O  O16  1  0.802  0.317  0.853  1.0
  O  O17  1  0.837  0.908  0.958  1.0
  O  O18  1  0.690  0.682  0.163  1.0
  O  O19  1  0.310  0.288  0.104  1.0
  O  O20  1  0.791  0.309  0.353  1.0
  O  O21  1  0.317  0.802  0.353  1.0
  O  O22  1  0.691  0.209  0.147  1.0
  O  O23  1  0.198  0.683  0.147  1.0
  O  O24  1  0.318  0.310  0.337  1.0
  O  O25  1  0.712  0.690  0.396  1.0
  O  O26  1  0.092  0.163  0.542  1.0
  O  O27  1  0.209  0.691  0.647  1.0
  O  O28  1  0.683  0.198  0.647  1.0
  O  O29  1  0.908  0.837  0.458  1.0
  O  O30  1  0.288  0.310  0.604  1.0
  O  O31  1  0.682  0.690  0.663  1.0
[/CIF]
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The material described by LiFePO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. 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 LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), 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(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)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 41-57°. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), 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(2), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.165
_cell_length_b   7.165
_cell_length_c   10.710
_cell_angle_alpha   70.034
_cell_angle_beta   70.034
_cell_angle_gamma   43.583
_symmetry_Int_Tables_number   1
_cell_volume   352.504
_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  0.990  0.010  0.750  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.010  0.990  0.250  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.000  0.500  0.500  1.0
  P  P8  1  0.619  0.629  0.816  1.0
  P  P9  1  0.629  0.619  0.316  1.0
  P  P10  1  0.381  0.371  0.184  1.0
  P  P11  1  0.371  0.381  0.684  1.0
  O  O12  1  0.310  0.318  0.837  1.0
  O  O13  1  0.690  0.712  0.896  1.0
  O  O14  1  0.163  0.092  0.042  1.0
  O  O15  1  0.309  0.791  0.853  1.0
  O  O16  1  0.802  0.317  0.853  1.0
  O  O17  1  0.837  0.908  0.958  1.0
  O  O18  1  0.690  0.682  0.163  1.0
  O  O19  1  0.310  0.288  0.104  1.0
  O  O20  1  0.791  0.309  0.353  1.0
  O  O21  1  0.317  0.802  0.353  1.0
  O  O22  1  0.691  0.209  0.147  1.0
  O  O23  1  0.198  0.683  0.147  1.0
  O  O24  1  0.318  0.310  0.337  1.0
  O  O25  1  0.712  0.690  0.396  1.0
  O  O26  1  0.092  0.163  0.542  1.0
  O  O27  1  0.209  0.691  0.647  1.0
  O  O28  1  0.683  0.198  0.647  1.0
  O  O29  1  0.908  0.837  0.458  1.0
  O  O30  1  0.288  0.310  0.604  1.0
  O  O31  1  0.682  0.690  0.663  1.0
[/CIF]
.