The structure described by LiFe2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. 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(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-49°. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(1) 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(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth 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 fifth O site, O(4) 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(5) is bonded in a linear geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.618
_cell_length_b   8.618
_cell_length_c   8.724
_cell_angle_alpha   59.965
_cell_angle_beta   59.965
_cell_angle_gamma   60.521
_symmetry_Int_Tables_number   1
_cell_volume   459.691
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.639  0.140  0.149  1.0
  Fe  Fe3  1  0.361  0.860  0.851  1.0
  Fe  Fe4  1  0.860  0.361  0.351  1.0
  Fe  Fe5  1  0.140  0.639  0.649  1.0
  P  P6  1  0.745  0.550  0.965  1.0
  P  P7  1  0.550  0.745  0.465  1.0
  P  P8  1  0.958  0.042  0.750  1.0
  P  P9  1  0.450  0.255  0.535  1.0
  P  P10  1  0.042  0.958  0.250  1.0
  P  P11  1  0.255  0.450  0.035  1.0
  O  O12  1  0.558  0.905  0.270  1.0
  O  O13  1  0.810  0.527  0.113  1.0
  O  O14  1  0.766  0.062  0.915  1.0
  O  O15  1  0.256  0.415  0.558  1.0
  O  O16  1  0.095  0.442  0.230  1.0
  O  O17  1  0.680  0.386  0.025  1.0
  O  O18  1  0.386  0.680  0.525  1.0
  O  O19  1  0.234  0.938  0.085  1.0
  O  O20  1  0.442  0.095  0.730  1.0
  O  O21  1  0.877  0.991  0.202  1.0
  O  O22  1  0.062  0.766  0.415  1.0
  O  O23  1  0.320  0.614  0.975  1.0
  O  O24  1  0.123  0.009  0.798  1.0
  O  O25  1  0.473  0.190  0.388  1.0
  O  O26  1  0.190  0.473  0.887  1.0
  O  O27  1  0.991  0.877  0.702  1.0
  O  O28  1  0.585  0.744  0.942  1.0
  O  O29  1  0.744  0.585  0.442  1.0
  O  O30  1  0.009  0.123  0.298  1.0
  O  O31  1  0.938  0.234  0.585  1.0
  O  O32  1  0.614  0.320  0.475  1.0
  O  O33  1  0.905  0.558  0.770  1.0
  O  O34  1  0.415  0.256  0.058  1.0
  O  O35  1  0.527  0.810  0.613  1.0
[/CIF]
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The structure described by LiFe2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. 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(2)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-49°. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(1) 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(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth 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 fifth O site, O(4) 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(5) is bonded in a linear geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.618
_cell_length_b   8.618
_cell_length_c   8.724
_cell_angle_alpha   59.965
_cell_angle_beta   59.965
_cell_angle_gamma   60.521
_symmetry_Int_Tables_number   1
_cell_volume   459.691
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.639  0.140  0.149  1.0
  Fe  Fe3  1  0.361  0.860  0.851  1.0
  Fe  Fe4  1  0.860  0.361  0.351  1.0
  Fe  Fe5  1  0.140  0.639  0.649  1.0
  P  P6  1  0.745  0.550  0.965  1.0
  P  P7  1  0.550  0.745  0.465  1.0
  P  P8  1  0.958  0.042  0.750  1.0
  P  P9  1  0.450  0.255  0.535  1.0
  P  P10  1  0.042  0.958  0.250  1.0
  P  P11  1  0.255  0.450  0.035  1.0
  O  O12  1  0.558  0.905  0.270  1.0
  O  O13  1  0.810  0.527  0.113  1.0
  O  O14  1  0.766  0.062  0.915  1.0
  O  O15  1  0.256  0.415  0.558  1.0
  O  O16  1  0.095  0.442  0.230  1.0
  O  O17  1  0.680  0.386  0.025  1.0
  O  O18  1  0.386  0.680  0.525  1.0
  O  O19  1  0.234  0.938  0.085  1.0
  O  O20  1  0.442  0.095  0.730  1.0
  O  O21  1  0.877  0.991  0.202  1.0
  O  O22  1  0.062  0.766  0.415  1.0
  O  O23  1  0.320  0.614  0.975  1.0
  O  O24  1  0.123  0.009  0.798  1.0
  O  O25  1  0.473  0.190  0.388  1.0
  O  O26  1  0.190  0.473  0.887  1.0
  O  O27  1  0.991  0.877  0.702  1.0
  O  O28  1  0.585  0.744  0.942  1.0
  O  O29  1  0.744  0.585  0.442  1.0
  O  O30  1  0.009  0.123  0.298  1.0
  O  O31  1  0.938  0.234  0.585  1.0
  O  O32  1  0.614  0.320  0.475  1.0
  O  O33  1  0.905  0.558  0.770  1.0
  O  O34  1  0.415  0.256  0.058  1.0
  O  O35  1  0.527  0.810  0.613  1.0
[/CIF]
.