The compound described by LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(12) and one O(6) atom. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(7) 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 42-51°. In the third P site, P(3) is bonded to one O(2), one O(5), 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(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one 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 are 46°. There are twelve 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 bent 120 degrees geometry to one P(3) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. is represented by the CIF file [CIF]
data_LiFe(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.718
_cell_length_b   5.243
_cell_length_c   7.354
_cell_angle_alpha   81.842
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   523.506
_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  0.508  0.362  0.114  1.0
  Li  Li1  1  0.008  0.638  0.886  1.0
  Fe  Fe2  1  0.235  0.507  0.496  1.0
  Fe  Fe3  1  0.735  0.493  0.504  1.0
  P  P4  1  0.176  0.856  0.104  1.0
  P  P5  1  0.597  0.978  0.556  1.0
  P  P6  1  0.875  0.007  0.446  1.0
  P  P7  1  0.097  0.022  0.444  1.0
  P  P8  1  0.676  0.144  0.896  1.0
  P  P9  1  0.375  0.993  0.554  1.0
  P  P10  1  0.819  0.780  0.116  1.0
  P  P11  1  0.319  0.220  0.884  1.0
  O  O12  1  0.217  0.627  0.228  1.0
  O  O13  1  0.361  0.996  0.770  1.0
  O  O14  1  0.861  0.004  0.230  1.0
  O  O15  1  0.266  0.047  0.052  1.0
  O  O16  1  0.109  0.027  0.226  1.0
  O  O17  1  0.487  0.074  0.517  1.0
  O  O18  1  0.618  0.185  0.059  1.0
  O  O19  1  0.658  0.190  0.452  1.0
  O  O20  1  0.318  0.210  0.443  1.0
  O  O21  1  0.860  0.276  0.490  1.0
  O  O22  1  0.109  0.291  0.489  1.0
  O  O23  1  0.717  0.373  0.772  1.0
  O  O24  1  0.245  0.376  0.765  1.0
  O  O25  1  0.402  0.352  0.961  1.0
  O  O26  1  0.609  0.973  0.774  1.0
  O  O27  1  0.745  0.624  0.235  1.0
  O  O28  1  0.902  0.648  0.039  1.0
  O  O29  1  0.609  0.709  0.511  1.0
  O  O30  1  0.360  0.724  0.510  1.0
  O  O31  1  0.818  0.790  0.557  1.0
  O  O32  1  0.158  0.810  0.548  1.0
  O  O33  1  0.118  0.815  0.941  1.0
  O  O34  1  0.987  0.926  0.483  1.0
  O  O35  1  0.766  0.953  0.948  1.0
[/CIF]
.
The compound described by LiFe(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a bent 120 degrees geometry to one O(12) and one O(6) atom. Fe(1) is bonded to one O(1), one O(10), one O(11), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(7) 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 42-51°. In the third P site, P(3) is bonded to one O(2), one O(5), 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(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one 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 are 46°. There are twelve 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 bent 120 degrees geometry to one P(3) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. is represented by the CIF file [CIF]
data_LiFe(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.718
_cell_length_b   5.243
_cell_length_c   7.354
_cell_angle_alpha   81.842
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   523.506
_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  0.508  0.362  0.114  1.0
  Li  Li1  1  0.008  0.638  0.886  1.0
  Fe  Fe2  1  0.235  0.507  0.496  1.0
  Fe  Fe3  1  0.735  0.493  0.504  1.0
  P  P4  1  0.176  0.856  0.104  1.0
  P  P5  1  0.597  0.978  0.556  1.0
  P  P6  1  0.875  0.007  0.446  1.0
  P  P7  1  0.097  0.022  0.444  1.0
  P  P8  1  0.676  0.144  0.896  1.0
  P  P9  1  0.375  0.993  0.554  1.0
  P  P10  1  0.819  0.780  0.116  1.0
  P  P11  1  0.319  0.220  0.884  1.0
  O  O12  1  0.217  0.627  0.228  1.0
  O  O13  1  0.361  0.996  0.770  1.0
  O  O14  1  0.861  0.004  0.230  1.0
  O  O15  1  0.266  0.047  0.052  1.0
  O  O16  1  0.109  0.027  0.226  1.0
  O  O17  1  0.487  0.074  0.517  1.0
  O  O18  1  0.618  0.185  0.059  1.0
  O  O19  1  0.658  0.190  0.452  1.0
  O  O20  1  0.318  0.210  0.443  1.0
  O  O21  1  0.860  0.276  0.490  1.0
  O  O22  1  0.109  0.291  0.489  1.0
  O  O23  1  0.717  0.373  0.772  1.0
  O  O24  1  0.245  0.376  0.765  1.0
  O  O25  1  0.402  0.352  0.961  1.0
  O  O26  1  0.609  0.973  0.774  1.0
  O  O27  1  0.745  0.624  0.235  1.0
  O  O28  1  0.902  0.648  0.039  1.0
  O  O29  1  0.609  0.709  0.511  1.0
  O  O30  1  0.360  0.724  0.510  1.0
  O  O31  1  0.818  0.790  0.557  1.0
  O  O32  1  0.158  0.810  0.548  1.0
  O  O33  1  0.118  0.815  0.941  1.0
  O  O34  1  0.987  0.926  0.483  1.0
  O  O35  1  0.766  0.953  0.948  1.0
[/CIF]
.