The material structure described by LiFe(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(9) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)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(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   7.074
_cell_length_c   7.407
_cell_angle_alpha   84.041
_cell_angle_beta   77.197
_cell_angle_gamma   84.678
_symmetry_Int_Tables_number   1
_cell_volume   344.931
_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  0.929  0.725  0.870  1.0
  Li  Li1  1  0.071  0.275  0.130  1.0
  Fe  Fe2  1  0.439  0.854  0.849  1.0
  Fe  Fe3  1  0.561  0.146  0.151  1.0
  P  P4  1  0.773  0.848  0.451  1.0
  P  P5  1  0.152  0.702  0.223  1.0
  P  P6  1  0.584  0.620  0.222  1.0
  P  P7  1  0.416  0.380  0.778  1.0
  P  P8  1  0.848  0.298  0.777  1.0
  P  P9  1  0.227  0.152  0.549  1.0
  O  O10  1  0.259  0.971  0.668  1.0
  O  O11  1  0.713  0.849  0.660  1.0
  O  O12  1  0.197  0.867  0.074  1.0
  O  O13  1  0.637  0.769  0.058  1.0
  O  O14  1  0.008  0.779  0.410  1.0
  O  O15  1  0.667  0.674  0.395  1.0
  O  O16  1  0.346  0.644  0.311  1.0
  O  O17  1  0.358  0.586  0.804  1.0
  O  O18  1  0.935  0.466  0.826  1.0
  O  O19  1  0.065  0.534  0.174  1.0
  O  O20  1  0.642  0.414  0.196  1.0
  O  O21  1  0.654  0.356  0.689  1.0
  O  O22  1  0.333  0.326  0.605  1.0
  O  O23  1  0.992  0.221  0.590  1.0
  O  O24  1  0.363  0.231  0.942  1.0
  O  O25  1  0.803  0.133  0.926  1.0
  O  O26  1  0.287  0.151  0.340  1.0
  O  O27  1  0.741  0.029  0.332  1.0
[/CIF]
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The material structure described by LiFe(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(9) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)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(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O5 square pyramids,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. is represented by the CIF card [CIF]
data_LiFe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.806
_cell_length_b   7.074
_cell_length_c   7.407
_cell_angle_alpha   84.041
_cell_angle_beta   77.197
_cell_angle_gamma   84.678
_symmetry_Int_Tables_number   1
_cell_volume   344.931
_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  0.929  0.725  0.870  1.0
  Li  Li1  1  0.071  0.275  0.130  1.0
  Fe  Fe2  1  0.439  0.854  0.849  1.0
  Fe  Fe3  1  0.561  0.146  0.151  1.0
  P  P4  1  0.773  0.848  0.451  1.0
  P  P5  1  0.152  0.702  0.223  1.0
  P  P6  1  0.584  0.620  0.222  1.0
  P  P7  1  0.416  0.380  0.778  1.0
  P  P8  1  0.848  0.298  0.777  1.0
  P  P9  1  0.227  0.152  0.549  1.0
  O  O10  1  0.259  0.971  0.668  1.0
  O  O11  1  0.713  0.849  0.660  1.0
  O  O12  1  0.197  0.867  0.074  1.0
  O  O13  1  0.637  0.769  0.058  1.0
  O  O14  1  0.008  0.779  0.410  1.0
  O  O15  1  0.667  0.674  0.395  1.0
  O  O16  1  0.346  0.644  0.311  1.0
  O  O17  1  0.358  0.586  0.804  1.0
  O  O18  1  0.935  0.466  0.826  1.0
  O  O19  1  0.065  0.534  0.174  1.0
  O  O20  1  0.642  0.414  0.196  1.0
  O  O21  1  0.654  0.356  0.689  1.0
  O  O22  1  0.333  0.326  0.605  1.0
  O  O23  1  0.992  0.221  0.590  1.0
  O  O24  1  0.363  0.231  0.942  1.0
  O  O25  1  0.803  0.133  0.926  1.0
  O  O26  1  0.287  0.151  0.340  1.0
  O  O27  1  0.741  0.029  0.332  1.0
[/CIF]
.