The compound described by LiFe(PO3)4 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(9) atom. Fe(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four 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(8) 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the third P site, P(3) is bonded to one O(2), one O(3), 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(3) 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 45-46°. There are twelve inequivalent O sites. In the first O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fifth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(1) and one P(4) atom. In the sixth O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the seventh O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the ninth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the eleventh O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.526
_cell_length_b   8.526
_cell_length_c   7.745
_cell_angle_alpha   82.514
_cell_angle_beta   82.514
_cell_angle_gamma   112.936
_symmetry_Int_Tables_number   1
_cell_volume   503.828
_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  0.512  0.821  0.772  1.0
  Li  Li1  1  0.821  0.512  0.272  1.0
  Fe  Fe2  1  0.878  0.139  0.737  1.0
  Fe  Fe3  1  0.139  0.878  0.237  1.0
  P  P4  1  0.577  0.240  0.649  1.0
  P  P5  1  0.766  0.422  0.891  1.0
  P  P6  1  0.045  0.203  0.313  1.0
  P  P7  1  0.240  0.577  0.149  1.0
  P  P8  1  0.422  0.766  0.391  1.0
  P  P9  1  0.939  0.790  0.657  1.0
  P  P10  1  0.790  0.939  0.157  1.0
  P  P11  1  0.203  0.045  0.813  1.0
  O  O12  1  0.662  0.371  0.483  1.0
  O  O13  1  0.997  0.258  0.482  1.0
  O  O14  1  0.112  0.873  0.736  1.0
  O  O15  1  0.091  0.634  0.186  1.0
  O  O16  1  0.258  0.997  0.982  1.0
  O  O17  1  0.154  0.371  0.160  1.0
  O  O18  1  0.360  0.896  0.304  1.0
  O  O19  1  0.092  0.147  0.818  1.0
  O  O20  1  0.147  0.092  0.318  1.0
  O  O21  1  0.330  0.587  0.322  1.0
  O  O22  1  0.371  0.662  0.983  1.0
  O  O23  1  0.405  0.730  0.586  1.0
  O  O24  1  0.623  0.822  0.304  1.0
  O  O25  1  0.371  0.154  0.660  1.0
  O  O26  1  0.896  0.360  0.804  1.0
  O  O27  1  0.587  0.330  0.822  1.0
  O  O28  1  0.739  0.988  0.986  1.0
  O  O29  1  0.842  0.906  0.656  1.0
  O  O30  1  0.730  0.405  0.086  1.0
  O  O31  1  0.906  0.842  0.156  1.0
  O  O32  1  0.634  0.091  0.686  1.0
  O  O33  1  0.822  0.623  0.804  1.0
  O  O34  1  0.988  0.739  0.486  1.0
  O  O35  1  0.873  0.112  0.236  1.0
[/CIF]
.
The compound described by LiFe(PO3)4 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(9) atom. Fe(1) is bonded to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four 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(8) 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second P site, P(2) is bonded to one O(10), one O(6), one O(8), and one O(9) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. In the third P site, P(3) is bonded to one O(2), one O(3), 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(12), and one O(3) 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 45-46°. There are twelve inequivalent O sites. In the first O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the third O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the fifth O site, O(12) is bonded in a 2-coordinate geometry to one Fe(1) and one P(4) atom. In the sixth O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the seventh O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eighth O site, O(3) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the ninth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the tenth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the eleventh O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.526
_cell_length_b   8.526
_cell_length_c   7.745
_cell_angle_alpha   82.514
_cell_angle_beta   82.514
_cell_angle_gamma   112.936
_symmetry_Int_Tables_number   1
_cell_volume   503.828
_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  0.512  0.821  0.772  1.0
  Li  Li1  1  0.821  0.512  0.272  1.0
  Fe  Fe2  1  0.878  0.139  0.737  1.0
  Fe  Fe3  1  0.139  0.878  0.237  1.0
  P  P4  1  0.577  0.240  0.649  1.0
  P  P5  1  0.766  0.422  0.891  1.0
  P  P6  1  0.045  0.203  0.313  1.0
  P  P7  1  0.240  0.577  0.149  1.0
  P  P8  1  0.422  0.766  0.391  1.0
  P  P9  1  0.939  0.790  0.657  1.0
  P  P10  1  0.790  0.939  0.157  1.0
  P  P11  1  0.203  0.045  0.813  1.0
  O  O12  1  0.662  0.371  0.483  1.0
  O  O13  1  0.997  0.258  0.482  1.0
  O  O14  1  0.112  0.873  0.736  1.0
  O  O15  1  0.091  0.634  0.186  1.0
  O  O16  1  0.258  0.997  0.982  1.0
  O  O17  1  0.154  0.371  0.160  1.0
  O  O18  1  0.360  0.896  0.304  1.0
  O  O19  1  0.092  0.147  0.818  1.0
  O  O20  1  0.147  0.092  0.318  1.0
  O  O21  1  0.330  0.587  0.322  1.0
  O  O22  1  0.371  0.662  0.983  1.0
  O  O23  1  0.405  0.730  0.586  1.0
  O  O24  1  0.623  0.822  0.304  1.0
  O  O25  1  0.371  0.154  0.660  1.0
  O  O26  1  0.896  0.360  0.804  1.0
  O  O27  1  0.587  0.330  0.822  1.0
  O  O28  1  0.739  0.988  0.986  1.0
  O  O29  1  0.842  0.906  0.656  1.0
  O  O30  1  0.730  0.405  0.086  1.0
  O  O31  1  0.906  0.842  0.156  1.0
  O  O32  1  0.634  0.091  0.686  1.0
  O  O33  1  0.822  0.623  0.804  1.0
  O  O34  1  0.988  0.739  0.486  1.0
  O  O35  1  0.873  0.112  0.236  1.0
[/CIF]
.