The compound described by LiFe4(PO4)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(12), one O(5), and one O(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), and one O(5) atom to form FeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(2), and one O(3) atom to form FeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) 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(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. is represented by the CIF file [CIF]
data_LiFe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.035
_cell_length_b   9.035
_cell_length_c   10.342
_cell_angle_alpha   64.614
_cell_angle_beta   64.614
_cell_angle_gamma   59.563
_symmetry_Int_Tables_number   1
_cell_volume   632.937
_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  0.993  0.491  0.033  1.0
  Li  Li1  1  0.491  0.993  0.533  1.0
  Fe  Fe2  1  0.966  0.855  0.993  1.0
  Fe  Fe3  1  0.352  0.188  0.992  1.0
  Fe  Fe4  1  0.843  0.349  0.459  1.0
  Fe  Fe5  1  0.465  0.694  0.490  1.0
  Fe  Fe6  1  0.694  0.465  0.990  1.0
  Fe  Fe7  1  0.855  0.966  0.493  1.0
  Fe  Fe8  1  0.188  0.352  0.492  1.0
  Fe  Fe9  1  0.349  0.843  0.959  1.0
  P  P10  1  0.357  0.564  0.860  1.0
  P  P11  1  0.855  0.718  0.360  1.0
  P  P12  1  0.217  0.069  0.358  1.0
  P  P13  1  0.718  0.855  0.860  1.0
  P  P14  1  0.069  0.217  0.858  1.0
  P  P15  1  0.564  0.357  0.360  1.0
  O  O16  1  0.812  0.955  0.863  1.0
  O  O17  1  0.455  0.367  0.860  1.0
  O  O18  1  0.940  0.509  0.444  1.0
  O  O19  1  0.878  0.731  0.201  1.0
  O  O20  1  0.158  0.611  0.948  1.0
  O  O21  1  0.873  0.316  0.854  1.0
  O  O22  1  0.655  0.787  0.448  1.0
  O  O23  1  0.380  0.687  0.702  1.0
  O  O24  1  0.316  0.873  0.354  1.0
  O  O25  1  0.443  0.601  0.946  1.0
  O  O26  1  0.010  0.107  0.444  1.0
  O  O27  1  0.955  0.812  0.363  1.0
  O  O28  1  0.787  0.655  0.948  1.0
  O  O29  1  0.731  0.878  0.701  1.0
  O  O30  1  0.223  0.196  0.200  1.0
  O  O31  1  0.287  0.109  0.447  1.0
  O  O32  1  0.107  0.010  0.944  1.0
  O  O33  1  0.509  0.940  0.944  1.0
  O  O34  1  0.611  0.158  0.448  1.0
  O  O35  1  0.196  0.223  0.700  1.0
  O  O36  1  0.687  0.380  0.202  1.0
  O  O37  1  0.367  0.455  0.360  1.0
  O  O38  1  0.109  0.287  0.947  1.0
  O  O39  1  0.601  0.443  0.446  1.0
[/CIF]
.
The compound described by LiFe4(PO4)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(12), one O(5), and one O(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(4), and one O(5) atom to form FeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(2), and one O(3) atom to form FeO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded in a trigonal planar geometry to one O(10), one O(3), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, and corners with two equivalent Fe(4)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(1) 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(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(4) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(4), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(3) atom. is represented by the CIF file [CIF]
data_LiFe4(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.035
_cell_length_b   9.035
_cell_length_c   10.342
_cell_angle_alpha   64.614
_cell_angle_beta   64.614
_cell_angle_gamma   59.563
_symmetry_Int_Tables_number   1
_cell_volume   632.937
_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  0.993  0.491  0.033  1.0
  Li  Li1  1  0.491  0.993  0.533  1.0
  Fe  Fe2  1  0.966  0.855  0.993  1.0
  Fe  Fe3  1  0.352  0.188  0.992  1.0
  Fe  Fe4  1  0.843  0.349  0.459  1.0
  Fe  Fe5  1  0.465  0.694  0.490  1.0
  Fe  Fe6  1  0.694  0.465  0.990  1.0
  Fe  Fe7  1  0.855  0.966  0.493  1.0
  Fe  Fe8  1  0.188  0.352  0.492  1.0
  Fe  Fe9  1  0.349  0.843  0.959  1.0
  P  P10  1  0.357  0.564  0.860  1.0
  P  P11  1  0.855  0.718  0.360  1.0
  P  P12  1  0.217  0.069  0.358  1.0
  P  P13  1  0.718  0.855  0.860  1.0
  P  P14  1  0.069  0.217  0.858  1.0
  P  P15  1  0.564  0.357  0.360  1.0
  O  O16  1  0.812  0.955  0.863  1.0
  O  O17  1  0.455  0.367  0.860  1.0
  O  O18  1  0.940  0.509  0.444  1.0
  O  O19  1  0.878  0.731  0.201  1.0
  O  O20  1  0.158  0.611  0.948  1.0
  O  O21  1  0.873  0.316  0.854  1.0
  O  O22  1  0.655  0.787  0.448  1.0
  O  O23  1  0.380  0.687  0.702  1.0
  O  O24  1  0.316  0.873  0.354  1.0
  O  O25  1  0.443  0.601  0.946  1.0
  O  O26  1  0.010  0.107  0.444  1.0
  O  O27  1  0.955  0.812  0.363  1.0
  O  O28  1  0.787  0.655  0.948  1.0
  O  O29  1  0.731  0.878  0.701  1.0
  O  O30  1  0.223  0.196  0.200  1.0
  O  O31  1  0.287  0.109  0.447  1.0
  O  O32  1  0.107  0.010  0.944  1.0
  O  O33  1  0.509  0.940  0.944  1.0
  O  O34  1  0.611  0.158  0.448  1.0
  O  O35  1  0.196  0.223  0.700  1.0
  O  O36  1  0.687  0.380  0.202  1.0
  O  O37  1  0.367  0.455  0.360  1.0
  O  O38  1  0.109  0.287  0.947  1.0
  O  O39  1  0.601  0.443  0.446  1.0
[/CIF]
.