The structure described by LiFe2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-51°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2P3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.235
_cell_length_b   7.235
_cell_length_c   8.842
_cell_angle_alpha   70.118
_cell_angle_beta   70.118
_cell_angle_gamma   74.017
_symmetry_Int_Tables_number   1
_cell_volume   402.560
_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  0.516  0.986  0.262  1.0
  Li  Li1  1  0.014  0.484  0.738  1.0
  Fe  Fe2  1  0.887  0.357  0.203  1.0
  Fe  Fe3  1  0.357  0.886  0.704  1.0
  Fe  Fe4  1  0.643  0.113  0.797  1.0
  Fe  Fe5  1  0.114  0.643  0.296  1.0
  P  P6  1  0.550  0.676  0.035  1.0
  P  P7  1  0.957  0.043  0.000  1.0
  P  P8  1  0.678  0.550  0.534  1.0
  P  P9  1  0.324  0.450  0.965  1.0
  P  P10  1  0.042  0.958  0.500  1.0
  P  P11  1  0.450  0.322  0.466  1.0
  O  O12  1  0.988  0.880  0.158  1.0
  O  O13  1  0.880  0.990  0.658  1.0
  O  O14  1  0.758  0.616  0.060  1.0
  O  O15  1  0.533  0.848  0.874  1.0
  O  O16  1  0.385  0.725  0.187  1.0
  O  O17  1  0.955  0.257  0.007  1.0
  O  O18  1  0.616  0.761  0.554  1.0
  O  O19  1  0.513  0.487  0.000  1.0
  O  O20  1  0.850  0.533  0.373  1.0
  O  O21  1  0.729  0.387  0.686  1.0
  O  O22  1  0.257  0.955  0.508  1.0
  O  O23  1  0.743  0.045  0.993  1.0
  O  O24  1  0.275  0.615  0.813  1.0
  O  O25  1  0.152  0.467  0.126  1.0
  O  O26  1  0.490  0.510  0.500  1.0
  O  O27  1  0.384  0.242  0.940  1.0
  O  O28  1  0.045  0.743  0.492  1.0
  O  O29  1  0.613  0.271  0.314  1.0
  O  O30  1  0.467  0.150  0.627  1.0
  O  O31  1  0.239  0.384  0.446  1.0
  O  O32  1  0.120  0.012  0.842  1.0
  O  O33  1  0.010  0.120  0.342  1.0
[/CIF]
.
The structure described by LiFe2P3O11 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-51°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent P(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2P3O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.235
_cell_length_b   7.235
_cell_length_c   8.842
_cell_angle_alpha   70.118
_cell_angle_beta   70.118
_cell_angle_gamma   74.017
_symmetry_Int_Tables_number   1
_cell_volume   402.560
_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  0.516  0.986  0.262  1.0
  Li  Li1  1  0.014  0.484  0.738  1.0
  Fe  Fe2  1  0.887  0.357  0.203  1.0
  Fe  Fe3  1  0.357  0.886  0.704  1.0
  Fe  Fe4  1  0.643  0.113  0.797  1.0
  Fe  Fe5  1  0.114  0.643  0.296  1.0
  P  P6  1  0.550  0.676  0.035  1.0
  P  P7  1  0.957  0.043  0.000  1.0
  P  P8  1  0.678  0.550  0.534  1.0
  P  P9  1  0.324  0.450  0.965  1.0
  P  P10  1  0.042  0.958  0.500  1.0
  P  P11  1  0.450  0.322  0.466  1.0
  O  O12  1  0.988  0.880  0.158  1.0
  O  O13  1  0.880  0.990  0.658  1.0
  O  O14  1  0.758  0.616  0.060  1.0
  O  O15  1  0.533  0.848  0.874  1.0
  O  O16  1  0.385  0.725  0.187  1.0
  O  O17  1  0.955  0.257  0.007  1.0
  O  O18  1  0.616  0.761  0.554  1.0
  O  O19  1  0.513  0.487  0.000  1.0
  O  O20  1  0.850  0.533  0.373  1.0
  O  O21  1  0.729  0.387  0.686  1.0
  O  O22  1  0.257  0.955  0.508  1.0
  O  O23  1  0.743  0.045  0.993  1.0
  O  O24  1  0.275  0.615  0.813  1.0
  O  O25  1  0.152  0.467  0.126  1.0
  O  O26  1  0.490  0.510  0.500  1.0
  O  O27  1  0.384  0.242  0.940  1.0
  O  O28  1  0.045  0.743  0.492  1.0
  O  O29  1  0.613  0.271  0.314  1.0
  O  O30  1  0.467  0.150  0.627  1.0
  O  O31  1  0.239  0.384  0.446  1.0
  O  O32  1  0.120  0.012  0.842  1.0
  O  O33  1  0.010  0.120  0.342  1.0
[/CIF]
.