The material described by LiFe4(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(5), and two equivalent O(12) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(9) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(4), and two equivalent O(7) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. 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(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with two equivalent Fe(3)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(11), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one P(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(1), one Fe(4), and one P(3) atom to form distorted edge-sharing OLi2FeP tetrahedra. is represented by the CIF file [CIF]
data_LiFe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.653
_cell_length_b   7.904
_cell_length_c   9.645
_cell_angle_alpha   110.475
_cell_angle_beta   110.678
_cell_angle_gamma   94.955
_symmetry_Int_Tables_number   1
_cell_volume   496.462
_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  0.387  0.152  0.418  1.0
  Li  Li1  1  0.613  0.848  0.582  1.0
  Fe  Fe2  1  0.006  0.788  0.449  1.0
  Fe  Fe3  1  0.275  0.912  0.923  1.0
  Fe  Fe4  1  0.287  0.536  0.933  1.0
  Fe  Fe5  1  0.290  0.589  0.286  1.0
  Fe  Fe6  1  0.710  0.411  0.714  1.0
  Fe  Fe7  1  0.713  0.464  0.067  1.0
  Fe  Fe8  1  0.725  0.088  0.077  1.0
  Fe  Fe9  1  0.994  0.212  0.551  1.0
  P  P10  1  0.014  0.238  0.924  1.0
  P  P11  1  0.311  0.551  0.609  1.0
  P  P12  1  0.406  0.133  0.743  1.0
  P  P13  1  0.594  0.867  0.257  1.0
  P  P14  1  0.689  0.449  0.391  1.0
  P  P15  1  0.986  0.762  0.076  1.0
  O  O16  1  0.146  0.755  0.014  1.0
  O  O17  1  0.075  0.055  0.894  1.0
  O  O18  1  0.189  0.047  0.624  1.0
  O  O19  1  0.253  0.635  0.756  1.0
  O  O20  1  0.206  0.341  0.514  1.0
  O  O21  1  0.054  0.725  0.235  1.0
  O  O22  1  0.439  0.337  0.863  1.0
  O  O23  1  0.241  0.657  0.496  1.0
  O  O24  1  0.471  0.016  0.845  1.0
  O  O25  1  0.188  0.408  0.050  1.0
  O  O26  1  0.529  0.583  0.666  1.0
  O  O27  1  0.528  0.136  0.644  1.0
  O  O28  1  0.472  0.864  0.356  1.0
  O  O29  1  0.471  0.417  0.334  1.0
  O  O30  1  0.812  0.592  0.950  1.0
  O  O31  1  0.529  0.984  0.155  1.0
  O  O32  1  0.759  0.343  0.504  1.0
  O  O33  1  0.561  0.663  0.137  1.0
  O  O34  1  0.946  0.275  0.765  1.0
  O  O35  1  0.794  0.659  0.486  1.0
  O  O36  1  0.747  0.365  0.244  1.0
  O  O37  1  0.811  0.953  0.376  1.0
  O  O38  1  0.925  0.945  0.106  1.0
  O  O39  1  0.854  0.245  0.986  1.0
[/CIF]
.
The material described by LiFe4(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(5), and two equivalent O(12) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(5), one O(6), one O(8), and two equivalent O(3) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(4), and two equivalent O(9) atoms to form FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(4), and two equivalent O(7) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. 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(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with two equivalent Fe(3)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(11), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and corners with two equivalent Fe(4)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Fe(2)O5 trigonal bipyramids, and corners with two equivalent Fe(3)O5 trigonal bipyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one Fe(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one P(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(1), one Fe(4), and one P(3) atom to form distorted edge-sharing OLi2FeP tetrahedra. is represented by the CIF file [CIF]
data_LiFe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.653
_cell_length_b   7.904
_cell_length_c   9.645
_cell_angle_alpha   110.475
_cell_angle_beta   110.678
_cell_angle_gamma   94.955
_symmetry_Int_Tables_number   1
_cell_volume   496.462
_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  0.387  0.152  0.418  1.0
  Li  Li1  1  0.613  0.848  0.582  1.0
  Fe  Fe2  1  0.006  0.788  0.449  1.0
  Fe  Fe3  1  0.275  0.912  0.923  1.0
  Fe  Fe4  1  0.287  0.536  0.933  1.0
  Fe  Fe5  1  0.290  0.589  0.286  1.0
  Fe  Fe6  1  0.710  0.411  0.714  1.0
  Fe  Fe7  1  0.713  0.464  0.067  1.0
  Fe  Fe8  1  0.725  0.088  0.077  1.0
  Fe  Fe9  1  0.994  0.212  0.551  1.0
  P  P10  1  0.014  0.238  0.924  1.0
  P  P11  1  0.311  0.551  0.609  1.0
  P  P12  1  0.406  0.133  0.743  1.0
  P  P13  1  0.594  0.867  0.257  1.0
  P  P14  1  0.689  0.449  0.391  1.0
  P  P15  1  0.986  0.762  0.076  1.0
  O  O16  1  0.146  0.755  0.014  1.0
  O  O17  1  0.075  0.055  0.894  1.0
  O  O18  1  0.189  0.047  0.624  1.0
  O  O19  1  0.253  0.635  0.756  1.0
  O  O20  1  0.206  0.341  0.514  1.0
  O  O21  1  0.054  0.725  0.235  1.0
  O  O22  1  0.439  0.337  0.863  1.0
  O  O23  1  0.241  0.657  0.496  1.0
  O  O24  1  0.471  0.016  0.845  1.0
  O  O25  1  0.188  0.408  0.050  1.0
  O  O26  1  0.529  0.583  0.666  1.0
  O  O27  1  0.528  0.136  0.644  1.0
  O  O28  1  0.472  0.864  0.356  1.0
  O  O29  1  0.471  0.417  0.334  1.0
  O  O30  1  0.812  0.592  0.950  1.0
  O  O31  1  0.529  0.984  0.155  1.0
  O  O32  1  0.759  0.343  0.504  1.0
  O  O33  1  0.561  0.663  0.137  1.0
  O  O34  1  0.946  0.275  0.765  1.0
  O  O35  1  0.794  0.659  0.486  1.0
  O  O36  1  0.747  0.365  0.244  1.0
  O  O37  1  0.811  0.953  0.376  1.0
  O  O38  1  0.925  0.945  0.106  1.0
  O  O39  1  0.854  0.245  0.986  1.0
[/CIF]
.