The crystal structure described by LiFe4(PO4)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(14), one O(15), one O(16), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-68°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-68°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(9) atom to form distorted FeO6 octahedra that share corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(16) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(14), and one O(15) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.870
_cell_length_b   5.981
_cell_length_c   10.120
_cell_angle_alpha   90.168
_cell_angle_beta   90.918
_cell_angle_gamma   90.227
_symmetry_Int_Tables_number   1
_cell_volume   294.683
_cell_formula_units_Z   1
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  0.998  0.992  0.996  1.0
  Fe  Fe1  1  0.526  0.747  0.225  1.0
  Fe  Fe2  1  0.037  0.251  0.281  1.0
  Fe  Fe3  1  0.957  0.748  0.719  1.0
  Fe  Fe4  1  0.470  0.254  0.771  1.0
  P  P5  1  0.581  0.249  0.098  1.0
  P  P6  1  0.087  0.751  0.400  1.0
  P  P7  1  0.903  0.248  0.598  1.0
  P  P8  1  0.429  0.754  0.906  1.0
  O  O9  1  0.338  0.754  0.053  1.0
  O  O10  1  0.270  0.236  0.117  1.0
  O  O11  1  0.739  0.046  0.167  1.0
  O  O12  1  0.718  0.447  0.176  1.0
  O  O13  1  0.227  0.549  0.322  1.0
  O  O14  1  0.232  0.951  0.323  1.0
  O  O15  1  0.778  0.753  0.372  1.0
  O  O16  1  0.852  0.249  0.447  1.0
  O  O17  1  0.159  0.751  0.544  1.0
  O  O18  1  0.212  0.247  0.625  1.0
  O  O19  1  0.751  0.050  0.667  1.0
  O  O20  1  0.756  0.448  0.668  1.0
  O  O21  1  0.300  0.549  0.832  1.0
  O  O22  1  0.276  0.961  0.842  1.0
  O  O23  1  0.741  0.769  0.898  1.0
  O  O24  1  0.664  0.247  0.952  1.0
[/CIF]
.
The crystal structure described by LiFe4(PO4)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(14), one O(15), one O(16), one O(2), and one O(3) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-68°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-68°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(13), one O(14), one O(15), and one O(9) atom to form distorted FeO6 octahedra that share corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(13), one O(14), and one O(16) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(16), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the fourth P site, P(4) is bonded to one O(1), one O(13), one O(14), and one O(15) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(3), one Fe(4), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one P(1) atom. is represented by the CIF file [CIF]
data_LiFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.870
_cell_length_b   5.981
_cell_length_c   10.120
_cell_angle_alpha   90.168
_cell_angle_beta   90.918
_cell_angle_gamma   90.227
_symmetry_Int_Tables_number   1
_cell_volume   294.683
_cell_formula_units_Z   1
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  0.998  0.992  0.996  1.0
  Fe  Fe1  1  0.526  0.747  0.225  1.0
  Fe  Fe2  1  0.037  0.251  0.281  1.0
  Fe  Fe3  1  0.957  0.748  0.719  1.0
  Fe  Fe4  1  0.470  0.254  0.771  1.0
  P  P5  1  0.581  0.249  0.098  1.0
  P  P6  1  0.087  0.751  0.400  1.0
  P  P7  1  0.903  0.248  0.598  1.0
  P  P8  1  0.429  0.754  0.906  1.0
  O  O9  1  0.338  0.754  0.053  1.0
  O  O10  1  0.270  0.236  0.117  1.0
  O  O11  1  0.739  0.046  0.167  1.0
  O  O12  1  0.718  0.447  0.176  1.0
  O  O13  1  0.227  0.549  0.322  1.0
  O  O14  1  0.232  0.951  0.323  1.0
  O  O15  1  0.778  0.753  0.372  1.0
  O  O16  1  0.852  0.249  0.447  1.0
  O  O17  1  0.159  0.751  0.544  1.0
  O  O18  1  0.212  0.247  0.625  1.0
  O  O19  1  0.751  0.050  0.667  1.0
  O  O20  1  0.756  0.448  0.668  1.0
  O  O21  1  0.300  0.549  0.832  1.0
  O  O22  1  0.276  0.961  0.842  1.0
  O  O23  1  0.741  0.769  0.898  1.0
  O  O24  1  0.664  0.247  0.952  1.0
[/CIF]
.