The structure described by LiFe3P3O13 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-54°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.358
_cell_length_b   7.570
_cell_length_c   10.501
_cell_angle_alpha   80.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   498.555
_cell_formula_units_Z   2
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  0.750  0.379  0.135  1.0
  Li  Li1  1  0.250  0.621  0.865  1.0
  Fe  Fe2  1  0.250  0.638  0.197  1.0
  Fe  Fe3  1  0.750  0.362  0.803  1.0
  Fe  Fe4  1  0.250  0.221  0.445  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.750  0.779  0.555  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.781  0.483  1.0
  P  P9  1  0.750  0.219  0.517  1.0
  P  P10  1  0.250  0.268  0.767  1.0
  P  P11  1  0.750  0.732  0.233  1.0
  P  P12  1  0.750  0.694  0.880  1.0
  P  P13  1  0.250  0.306  0.120  1.0
  O  O14  1  0.750  0.651  0.739  1.0
  O  O15  1  0.555  0.259  0.431  1.0
  O  O16  1  0.250  0.218  0.632  1.0
  O  O17  1  0.546  0.795  0.904  1.0
  O  O18  1  0.750  0.344  0.619  1.0
  O  O19  1  0.750  0.125  0.910  1.0
  O  O20  1  0.250  0.656  0.381  1.0
  O  O21  1  0.046  0.205  0.096  1.0
  O  O22  1  0.250  0.979  0.415  1.0
  O  O23  1  0.750  0.021  0.585  1.0
  O  O24  1  0.060  0.383  0.793  1.0
  O  O25  1  0.250  0.875  0.090  1.0
  O  O26  1  0.560  0.617  0.207  1.0
  O  O27  1  0.750  0.501  0.958  1.0
  O  O28  1  0.750  0.782  0.368  1.0
  O  O29  1  0.454  0.205  0.096  1.0
  O  O30  1  0.945  0.259  0.431  1.0
  O  O31  1  0.445  0.741  0.569  1.0
  O  O32  1  0.440  0.383  0.793  1.0
  O  O33  1  0.250  0.349  0.261  1.0
  O  O34  1  0.750  0.908  0.129  1.0
  O  O35  1  0.250  0.092  0.871  1.0
  O  O36  1  0.940  0.617  0.207  1.0
  O  O37  1  0.954  0.795  0.904  1.0
  O  O38  1  0.055  0.741  0.569  1.0
  O  O39  1  0.250  0.499  0.042  1.0
[/CIF]
.
The structure described by LiFe3P3O13 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(9), two equivalent O(4), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(9), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(7), and two equivalent O(2) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(7), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. In the second P site, P(2) is bonded to one O(10), one O(3), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-54°. In the third P site, P(3) is bonded to one O(1), one O(9), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a linear geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(3) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent Fe(3) atoms. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the tenth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe3P3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.358
_cell_length_b   7.570
_cell_length_c   10.501
_cell_angle_alpha   80.551
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   498.555
_cell_formula_units_Z   2
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  0.750  0.379  0.135  1.0
  Li  Li1  1  0.250  0.621  0.865  1.0
  Fe  Fe2  1  0.250  0.638  0.197  1.0
  Fe  Fe3  1  0.750  0.362  0.803  1.0
  Fe  Fe4  1  0.250  0.221  0.445  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.750  0.779  0.555  1.0
  Fe  Fe7  1  0.000  0.000  0.000  1.0
  P  P8  1  0.250  0.781  0.483  1.0
  P  P9  1  0.750  0.219  0.517  1.0
  P  P10  1  0.250  0.268  0.767  1.0
  P  P11  1  0.750  0.732  0.233  1.0
  P  P12  1  0.750  0.694  0.880  1.0
  P  P13  1  0.250  0.306  0.120  1.0
  O  O14  1  0.750  0.651  0.739  1.0
  O  O15  1  0.555  0.259  0.431  1.0
  O  O16  1  0.250  0.218  0.632  1.0
  O  O17  1  0.546  0.795  0.904  1.0
  O  O18  1  0.750  0.344  0.619  1.0
  O  O19  1  0.750  0.125  0.910  1.0
  O  O20  1  0.250  0.656  0.381  1.0
  O  O21  1  0.046  0.205  0.096  1.0
  O  O22  1  0.250  0.979  0.415  1.0
  O  O23  1  0.750  0.021  0.585  1.0
  O  O24  1  0.060  0.383  0.793  1.0
  O  O25  1  0.250  0.875  0.090  1.0
  O  O26  1  0.560  0.617  0.207  1.0
  O  O27  1  0.750  0.501  0.958  1.0
  O  O28  1  0.750  0.782  0.368  1.0
  O  O29  1  0.454  0.205  0.096  1.0
  O  O30  1  0.945  0.259  0.431  1.0
  O  O31  1  0.445  0.741  0.569  1.0
  O  O32  1  0.440  0.383  0.793  1.0
  O  O33  1  0.250  0.349  0.261  1.0
  O  O34  1  0.750  0.908  0.129  1.0
  O  O35  1  0.250  0.092  0.871  1.0
  O  O36  1  0.940  0.617  0.207  1.0
  O  O37  1  0.954  0.795  0.904  1.0
  O  O38  1  0.055  0.741  0.569  1.0
  O  O39  1  0.250  0.499  0.042  1.0
[/CIF]
.