The structure described by LiFe4(PO4)4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third P site, P(3) is bonded to one O(3), one O(4), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one P(2) atom to form distorted edge-sharing OLiFe2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.013
_cell_length_b   8.013
_cell_length_c   8.013
_cell_angle_alpha   141.063
_cell_angle_beta   119.572
_cell_angle_gamma   74.255
_symmetry_Int_Tables_number   1
_cell_volume   275.238
_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  0.326  0.000  0.326  1.0
  Fe  Fe1  1  0.129  0.130  0.998  1.0
  Fe  Fe2  1  0.623  0.623  1.000  1.0
  Fe  Fe3  1  0.377  0.377  1.000  1.0
  Fe  Fe4  1  0.868  0.870  0.998  1.0
  P  P5  1  0.152  0.500  0.652  1.0
  P  P6  1  0.659  0.000  0.659  1.0
  P  P7  1  0.096  0.748  0.348  1.0
  P  P8  1  0.600  0.252  0.348  1.0
  O  O9  1  0.357  0.599  0.758  1.0
  O  O10  1  0.863  0.099  0.764  1.0
  O  O11  1  0.890  0.652  0.239  1.0
  O  O12  1  0.395  0.149  0.246  1.0
  O  O13  1  0.160  0.401  0.758  1.0
  O  O14  1  0.665  0.901  0.764  1.0
  O  O15  1  0.097  0.851  0.246  1.0
  O  O16  1  0.587  0.348  0.239  1.0
  O  O17  1  0.042  0.254  0.296  1.0
  O  O18  1  0.535  0.771  0.306  1.0
  O  O19  1  0.210  0.509  0.223  1.0
  O  O20  1  0.714  0.013  0.223  1.0
  O  O21  1  0.210  0.987  0.702  1.0
  O  O22  1  0.714  0.491  0.702  1.0
  O  O23  1  0.042  0.746  0.787  1.0
  O  O24  1  0.535  0.229  0.765  1.0
[/CIF]
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The structure described by LiFe4(PO4)4 crystallizes in the orthorhombic Imm2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second P site, P(2) is bonded to two equivalent O(2) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the third P site, P(3) is bonded to one O(3), one O(4), and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-53°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one P(2) atom to form distorted edge-sharing OLiFe2P tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe4(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.013
_cell_length_b   8.013
_cell_length_c   8.013
_cell_angle_alpha   141.063
_cell_angle_beta   119.572
_cell_angle_gamma   74.255
_symmetry_Int_Tables_number   1
_cell_volume   275.238
_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  0.326  0.000  0.326  1.0
  Fe  Fe1  1  0.129  0.130  0.998  1.0
  Fe  Fe2  1  0.623  0.623  1.000  1.0
  Fe  Fe3  1  0.377  0.377  1.000  1.0
  Fe  Fe4  1  0.868  0.870  0.998  1.0
  P  P5  1  0.152  0.500  0.652  1.0
  P  P6  1  0.659  0.000  0.659  1.0
  P  P7  1  0.096  0.748  0.348  1.0
  P  P8  1  0.600  0.252  0.348  1.0
  O  O9  1  0.357  0.599  0.758  1.0
  O  O10  1  0.863  0.099  0.764  1.0
  O  O11  1  0.890  0.652  0.239  1.0
  O  O12  1  0.395  0.149  0.246  1.0
  O  O13  1  0.160  0.401  0.758  1.0
  O  O14  1  0.665  0.901  0.764  1.0
  O  O15  1  0.097  0.851  0.246  1.0
  O  O16  1  0.587  0.348  0.239  1.0
  O  O17  1  0.042  0.254  0.296  1.0
  O  O18  1  0.535  0.771  0.306  1.0
  O  O19  1  0.210  0.509  0.223  1.0
  O  O20  1  0.714  0.013  0.223  1.0
  O  O21  1  0.210  0.987  0.702  1.0
  O  O22  1  0.714  0.491  0.702  1.0
  O  O23  1  0.042  0.746  0.787  1.0
  O  O24  1  0.535  0.229  0.765  1.0
[/CIF]
.