The structure described by LiFe(PO3)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(6) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third P site, P(3) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-58°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiFe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.564
_cell_length_b   6.754
_cell_length_c   9.806
_cell_angle_alpha   90.001
_cell_angle_beta   90.085
_cell_angle_gamma   120.964
_symmetry_Int_Tables_number   1
_cell_volume   372.791
_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  0.682  0.481  0.526  1.0
  Li  Li1  1  0.683  0.202  0.026  1.0
  Fe  Fe2  1  0.327  0.661  0.997  1.0
  Fe  Fe3  1  0.327  0.666  0.497  1.0
  P  P4  1  0.038  0.764  0.749  1.0
  P  P5  1  0.244  0.969  0.243  1.0
  P  P6  1  0.038  0.273  0.249  1.0
  P  P7  1  0.244  0.275  0.743  1.0
  P  P8  1  0.722  0.959  0.753  1.0
  P  P9  1  0.722  0.763  0.252  1.0
  O  O10  1  0.074  0.655  0.872  1.0
  O  O11  1  0.013  0.651  0.612  1.0
  O  O12  1  0.373  0.971  0.116  1.0
  O  O13  1  0.330  0.941  0.379  1.0
  O  O14  1  0.013  0.363  0.112  1.0
  O  O15  1  0.075  0.419  0.372  1.0
  O  O16  1  0.329  0.389  0.879  1.0
  O  O17  1  0.373  0.402  0.616  1.0
  O  O18  1  0.570  0.905  0.628  1.0
  O  O19  1  0.621  0.977  0.887  1.0
  O  O20  1  0.239  0.206  0.243  1.0
  O  O21  1  0.239  0.033  0.743  1.0
  O  O22  1  0.621  0.644  0.387  1.0
  O  O23  1  0.570  0.665  0.128  1.0
  O  O24  1  0.799  0.770  0.774  1.0
  O  O25  1  0.967  0.774  0.221  1.0
  O  O26  1  0.799  0.029  0.274  1.0
  O  O27  1  0.967  0.192  0.721  1.0
[/CIF]
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The structure described by LiFe(PO3)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted trigonal planar geometry to one O(2), one O(3), and one O(6) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the third P site, P(3) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-58°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a distorted bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(9) is bonded in a distorted bent 120 degrees geometry to one P(2) and one P(3) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eighth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_LiFe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.564
_cell_length_b   6.754
_cell_length_c   9.806
_cell_angle_alpha   90.001
_cell_angle_beta   90.085
_cell_angle_gamma   120.964
_symmetry_Int_Tables_number   1
_cell_volume   372.791
_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  0.682  0.481  0.526  1.0
  Li  Li1  1  0.683  0.202  0.026  1.0
  Fe  Fe2  1  0.327  0.661  0.997  1.0
  Fe  Fe3  1  0.327  0.666  0.497  1.0
  P  P4  1  0.038  0.764  0.749  1.0
  P  P5  1  0.244  0.969  0.243  1.0
  P  P6  1  0.038  0.273  0.249  1.0
  P  P7  1  0.244  0.275  0.743  1.0
  P  P8  1  0.722  0.959  0.753  1.0
  P  P9  1  0.722  0.763  0.252  1.0
  O  O10  1  0.074  0.655  0.872  1.0
  O  O11  1  0.013  0.651  0.612  1.0
  O  O12  1  0.373  0.971  0.116  1.0
  O  O13  1  0.330  0.941  0.379  1.0
  O  O14  1  0.013  0.363  0.112  1.0
  O  O15  1  0.075  0.419  0.372  1.0
  O  O16  1  0.329  0.389  0.879  1.0
  O  O17  1  0.373  0.402  0.616  1.0
  O  O18  1  0.570  0.905  0.628  1.0
  O  O19  1  0.621  0.977  0.887  1.0
  O  O20  1  0.239  0.206  0.243  1.0
  O  O21  1  0.239  0.033  0.743  1.0
  O  O22  1  0.621  0.644  0.387  1.0
  O  O23  1  0.570  0.665  0.128  1.0
  O  O24  1  0.799  0.770  0.774  1.0
  O  O25  1  0.967  0.774  0.221  1.0
  O  O26  1  0.799  0.029  0.274  1.0
  O  O27  1  0.967  0.192  0.721  1.0
[/CIF]
.