The material structure described by Li2FePO5 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-38°. In the third Li site, Li(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(4), and two equivalent O(5) atoms. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted edge-sharing OLi2FeP tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Li2FePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.519
_cell_length_b   9.075
_cell_length_c   9.187
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.768
_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  0.587  0.000  0.001  1.0
  Li  Li1  1  0.413  0.000  0.501  1.0
  Li  Li2  1  0.007  0.254  0.002  1.0
  Li  Li3  1  0.993  0.254  0.502  1.0
  Li  Li4  1  0.007  0.500  0.260  1.0
  Li  Li5  1  0.993  0.500  0.760  1.0
  Li  Li6  1  0.007  0.746  0.002  1.0
  Li  Li7  1  0.993  0.746  0.502  1.0
  Fe  Fe8  1  0.967  0.000  0.284  1.0
  Fe  Fe9  1  0.033  0.000  0.784  1.0
  Fe  Fe10  1  0.447  0.500  0.997  1.0
  Fe  Fe11  1  0.553  0.500  0.497  1.0
  P  P12  1  0.502  0.249  0.248  1.0
  P  P13  1  0.498  0.249  0.748  1.0
  P  P14  1  0.502  0.751  0.248  1.0
  P  P15  1  0.498  0.751  0.748  1.0
  O  O16  1  0.832  0.000  0.469  1.0
  O  O17  1  0.168  0.000  0.969  1.0
  O  O18  1  0.722  0.150  0.161  1.0
  O  O19  1  0.278  0.150  0.661  1.0
  O  O20  1  0.283  0.155  0.339  1.0
  O  O21  1  0.717  0.155  0.839  1.0
  O  O22  1  0.312  0.346  0.145  1.0
  O  O23  1  0.688  0.346  0.645  1.0
  O  O24  1  0.694  0.348  0.348  1.0
  O  O25  1  0.306  0.348  0.848  1.0
  O  O26  1  0.153  0.500  0.493  1.0
  O  O27  1  0.847  0.500  0.993  1.0
  O  O28  1  0.306  0.652  0.848  1.0
  O  O29  1  0.694  0.652  0.348  1.0
  O  O30  1  0.312  0.654  0.145  1.0
  O  O31  1  0.688  0.654  0.645  1.0
  O  O32  1  0.283  0.845  0.339  1.0
  O  O33  1  0.717  0.845  0.839  1.0
  O  O34  1  0.278  0.850  0.661  1.0
  O  O35  1  0.722  0.850  0.161  1.0
[/CIF]
.
The material structure described by Li2FePO5 crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, edges with two equivalent Li(3)O6 octahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-38°. In the third Li site, Li(3) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(4), and two equivalent O(5) atoms. 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 two equivalent Li(3)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, and corners with two equivalent Fe(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one P(1) atom to form distorted edge-sharing OLi2FeP tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one Fe(2) atom. is represented by the CIF card [CIF]
data_Li2FePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.519
_cell_length_b   9.075
_cell_length_c   9.187
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   376.768
_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  0.587  0.000  0.001  1.0
  Li  Li1  1  0.413  0.000  0.501  1.0
  Li  Li2  1  0.007  0.254  0.002  1.0
  Li  Li3  1  0.993  0.254  0.502  1.0
  Li  Li4  1  0.007  0.500  0.260  1.0
  Li  Li5  1  0.993  0.500  0.760  1.0
  Li  Li6  1  0.007  0.746  0.002  1.0
  Li  Li7  1  0.993  0.746  0.502  1.0
  Fe  Fe8  1  0.967  0.000  0.284  1.0
  Fe  Fe9  1  0.033  0.000  0.784  1.0
  Fe  Fe10  1  0.447  0.500  0.997  1.0
  Fe  Fe11  1  0.553  0.500  0.497  1.0
  P  P12  1  0.502  0.249  0.248  1.0
  P  P13  1  0.498  0.249  0.748  1.0
  P  P14  1  0.502  0.751  0.248  1.0
  P  P15  1  0.498  0.751  0.748  1.0
  O  O16  1  0.832  0.000  0.469  1.0
  O  O17  1  0.168  0.000  0.969  1.0
  O  O18  1  0.722  0.150  0.161  1.0
  O  O19  1  0.278  0.150  0.661  1.0
  O  O20  1  0.283  0.155  0.339  1.0
  O  O21  1  0.717  0.155  0.839  1.0
  O  O22  1  0.312  0.346  0.145  1.0
  O  O23  1  0.688  0.346  0.645  1.0
  O  O24  1  0.694  0.348  0.348  1.0
  O  O25  1  0.306  0.348  0.848  1.0
  O  O26  1  0.153  0.500  0.493  1.0
  O  O27  1  0.847  0.500  0.993  1.0
  O  O28  1  0.306  0.652  0.848  1.0
  O  O29  1  0.694  0.652  0.348  1.0
  O  O30  1  0.312  0.654  0.145  1.0
  O  O31  1  0.688  0.654  0.645  1.0
  O  O32  1  0.283  0.845  0.339  1.0
  O  O33  1  0.717  0.845  0.839  1.0
  O  O34  1  0.278  0.850  0.661  1.0
  O  O35  1  0.722  0.850  0.161  1.0
[/CIF]
.