The crystal structure described by Li4Fe2(PO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(12), one O(2), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(4), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share 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 35-52°. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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 37-54°. In the third P site, P(3) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share 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 42-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), 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(4), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.444
_cell_length_b   8.459
_cell_length_c   8.965
_cell_angle_alpha   62.074
_cell_angle_beta   61.947
_cell_angle_gamma   60.804
_symmetry_Int_Tables_number   1
_cell_volume   469.032
_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  0.127  0.764  0.677  1.0
  Li  Li1  1  0.416  0.136  0.679  1.0
  Li  Li2  1  0.845  0.201  0.961  1.0
  Li  Li3  1  0.241  0.561  0.356  1.0
  Li  Li4  1  0.759  0.439  0.644  1.0
  Li  Li5  1  0.155  0.799  0.039  1.0
  Li  Li6  1  0.584  0.864  0.321  1.0
  Li  Li7  1  0.873  0.236  0.323  1.0
  Fe  Fe8  1  0.143  0.140  0.569  1.0
  Fe  Fe9  1  0.857  0.860  0.431  1.0
  Fe  Fe10  1  0.344  0.341  0.966  1.0
  Fe  Fe11  1  0.656  0.659  0.034  1.0
  P  P12  1  0.044  0.451  0.759  1.0
  P  P13  1  0.455  0.741  0.751  1.0
  P  P14  1  0.740  0.052  0.754  1.0
  P  P15  1  0.260  0.948  0.246  1.0
  P  P16  1  0.545  0.259  0.249  1.0
  P  P17  1  0.956  0.549  0.241  1.0
  O  O18  1  0.168  0.491  0.813  1.0
  O  O19  1  0.133  0.243  0.756  1.0
  O  O20  1  0.035  0.599  0.574  1.0
  O  O21  1  0.472  0.786  0.891  1.0
  O  O22  1  0.243  0.859  0.753  1.0
  O  O23  1  0.494  0.525  0.798  1.0
  O  O24  1  0.523  0.168  0.811  1.0
  O  O25  1  0.797  0.842  0.875  1.0
  O  O26  1  0.206  0.947  0.437  1.0
  O  O27  1  0.836  0.473  0.890  1.0
  O  O28  1  0.145  0.848  0.244  1.0
  O  O29  1  0.402  0.205  0.434  1.0
  O  O30  1  0.598  0.795  0.566  1.0
  O  O31  1  0.855  0.152  0.756  1.0
  O  O32  1  0.164  0.527  0.110  1.0
  O  O33  1  0.794  0.053  0.563  1.0
  O  O34  1  0.203  0.158  0.125  1.0
  O  O35  1  0.477  0.832  0.189  1.0
  O  O36  1  0.506  0.475  0.202  1.0
  O  O37  1  0.757  0.141  0.247  1.0
  O  O38  1  0.528  0.214  0.109  1.0
  O  O39  1  0.965  0.401  0.426  1.0
  O  O40  1  0.867  0.757  0.244  1.0
  O  O41  1  0.832  0.509  0.187  1.0
[/CIF]
.
The crystal structure described by Li4Fe2(PO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(12), one O(2), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(4), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(3), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(3), one O(5), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share 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 35-52°. In the second P site, P(2) is bonded to one O(12), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share 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 37-54°. In the third P site, P(3) is bonded to one O(11), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share 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 42-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), 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(4), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4Fe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.444
_cell_length_b   8.459
_cell_length_c   8.965
_cell_angle_alpha   62.074
_cell_angle_beta   61.947
_cell_angle_gamma   60.804
_symmetry_Int_Tables_number   1
_cell_volume   469.032
_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  0.127  0.764  0.677  1.0
  Li  Li1  1  0.416  0.136  0.679  1.0
  Li  Li2  1  0.845  0.201  0.961  1.0
  Li  Li3  1  0.241  0.561  0.356  1.0
  Li  Li4  1  0.759  0.439  0.644  1.0
  Li  Li5  1  0.155  0.799  0.039  1.0
  Li  Li6  1  0.584  0.864  0.321  1.0
  Li  Li7  1  0.873  0.236  0.323  1.0
  Fe  Fe8  1  0.143  0.140  0.569  1.0
  Fe  Fe9  1  0.857  0.860  0.431  1.0
  Fe  Fe10  1  0.344  0.341  0.966  1.0
  Fe  Fe11  1  0.656  0.659  0.034  1.0
  P  P12  1  0.044  0.451  0.759  1.0
  P  P13  1  0.455  0.741  0.751  1.0
  P  P14  1  0.740  0.052  0.754  1.0
  P  P15  1  0.260  0.948  0.246  1.0
  P  P16  1  0.545  0.259  0.249  1.0
  P  P17  1  0.956  0.549  0.241  1.0
  O  O18  1  0.168  0.491  0.813  1.0
  O  O19  1  0.133  0.243  0.756  1.0
  O  O20  1  0.035  0.599  0.574  1.0
  O  O21  1  0.472  0.786  0.891  1.0
  O  O22  1  0.243  0.859  0.753  1.0
  O  O23  1  0.494  0.525  0.798  1.0
  O  O24  1  0.523  0.168  0.811  1.0
  O  O25  1  0.797  0.842  0.875  1.0
  O  O26  1  0.206  0.947  0.437  1.0
  O  O27  1  0.836  0.473  0.890  1.0
  O  O28  1  0.145  0.848  0.244  1.0
  O  O29  1  0.402  0.205  0.434  1.0
  O  O30  1  0.598  0.795  0.566  1.0
  O  O31  1  0.855  0.152  0.756  1.0
  O  O32  1  0.164  0.527  0.110  1.0
  O  O33  1  0.794  0.053  0.563  1.0
  O  O34  1  0.203  0.158  0.125  1.0
  O  O35  1  0.477  0.832  0.189  1.0
  O  O36  1  0.506  0.475  0.202  1.0
  O  O37  1  0.757  0.141  0.247  1.0
  O  O38  1  0.528  0.214  0.109  1.0
  O  O39  1  0.965  0.401  0.426  1.0
  O  O40  1  0.867  0.757  0.244  1.0
  O  O41  1  0.832  0.509  0.187  1.0
[/CIF]
.