The material described by LiFe(PO3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(5), and one O(7) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted 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(4), one O(5), and one O(6) 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 49-54°. In the second P site, P(2) is bonded to one O(2), 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third P site, P(3) is bonded to one O(1), one O(3), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) 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(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate 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 P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. is represented by the CIF card [CIF]
data_LiFe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.430
_cell_length_b   6.444
_cell_length_c   6.413
_cell_angle_alpha   107.129
_cell_angle_beta   107.789
_cell_angle_gamma   107.232
_symmetry_Int_Tables_number   1
_cell_volume   218.963
_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  0.349  0.349  0.350  1.0
  Fe  Fe1  1  0.980  0.984  0.981  1.0
  P  P2  1  0.050  0.912  0.487  1.0
  P  P3  1  0.912  0.488  0.047  1.0
  P  P4  1  0.489  0.049  0.916  1.0
  O  O5  1  0.288  0.888  0.641  1.0
  O  O6  1  0.079  0.376  0.125  1.0
  O  O7  1  0.640  0.918  0.970  1.0
  O  O8  1  0.918  0.965  0.637  1.0
  O  O9  1  0.125  0.076  0.371  1.0
  O  O10  1  0.889  0.641  0.285  1.0
  O  O11  1  0.372  0.123  0.078  1.0
  O  O12  1  0.956  0.633  0.909  1.0
  O  O13  1  0.638  0.285  0.890  1.0
[/CIF]
.
The material described by LiFe(PO3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(5), and one O(7) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted 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(4), one O(5), and one O(6) 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 49-54°. In the second P site, P(2) is bonded to one O(2), 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third P site, P(3) is bonded to one O(1), one O(3), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) 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(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate 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 P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom. is represented by the CIF card [CIF]
data_LiFe(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.430
_cell_length_b   6.444
_cell_length_c   6.413
_cell_angle_alpha   107.129
_cell_angle_beta   107.789
_cell_angle_gamma   107.232
_symmetry_Int_Tables_number   1
_cell_volume   218.963
_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  0.349  0.349  0.350  1.0
  Fe  Fe1  1  0.980  0.984  0.981  1.0
  P  P2  1  0.050  0.912  0.487  1.0
  P  P3  1  0.912  0.488  0.047  1.0
  P  P4  1  0.489  0.049  0.916  1.0
  O  O5  1  0.288  0.888  0.641  1.0
  O  O6  1  0.079  0.376  0.125  1.0
  O  O7  1  0.640  0.918  0.970  1.0
  O  O8  1  0.918  0.965  0.637  1.0
  O  O9  1  0.125  0.076  0.371  1.0
  O  O10  1  0.889  0.641  0.285  1.0
  O  O11  1  0.372  0.123  0.078  1.0
  O  O12  1  0.956  0.633  0.909  1.0
  O  O13  1  0.638  0.285  0.890  1.0
[/CIF]
.