The material structure described by LiFe2P5O16 crystallizes in the monoclinic Pc space group. The structure consists of two 7439-93-2 atoms inside a Fe2P5O16 framework. In the Fe2P5O16 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(16), one O(3), one O(4), 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,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(15), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 50-56°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-61°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fifth P site, P(5) is bonded to one O(15), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 43-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFe2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.449
_cell_length_b   7.555
_cell_length_c   10.355
_cell_angle_alpha   68.322
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   686.914
_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  0.800  0.998  0.753  1.0
  Li  Li1  1  0.200  0.998  0.253  1.0
  Fe  Fe2  1  0.141  0.378  0.466  1.0
  Fe  Fe3  1  0.369  0.934  0.859  1.0
  Fe  Fe4  1  0.631  0.934  0.359  1.0
  Fe  Fe5  1  0.859  0.378  0.966  1.0
  P  P6  1  0.862  0.620  0.370  1.0
  P  P7  1  0.295  0.573  0.126  1.0
  P  P8  1  0.874  0.282  0.300  1.0
  P  P9  1  0.417  0.124  0.524  1.0
  P  P10  1  0.583  0.124  0.024  1.0
  P  P11  1  0.138  0.620  0.870  1.0
  P  P12  1  0.542  0.519  0.987  1.0
  P  P13  1  0.705  0.573  0.626  1.0
  P  P14  1  0.458  0.519  0.487  1.0
  P  P15  1  0.126  0.282  0.800  1.0
  O  O16  1  0.298  0.788  0.067  1.0
  O  O17  1  0.820  0.498  0.280  1.0
  O  O18  1  0.065  0.297  0.660  1.0
  O  O19  1  0.232  0.474  0.267  1.0
  O  O20  1  0.494  0.332  0.455  1.0
  O  O21  1  0.452  0.487  0.129  1.0
  O  O22  1  0.698  0.521  0.019  1.0
  O  O23  1  0.214  0.499  0.018  1.0
  O  O24  1  0.534  0.011  0.938  1.0
  O  O25  1  0.989  0.232  0.413  1.0
  O  O26  1  0.257  0.151  0.506  1.0
  O  O27  1  0.465  0.046  0.675  1.0
  O  O28  1  0.935  0.297  0.160  1.0
  O  O29  1  0.744  0.157  0.348  1.0
  O  O30  1  0.466  0.011  0.438  1.0
  O  O31  1  0.200  0.816  0.803  1.0
  O  O32  1  0.743  0.151  0.006  1.0
  O  O33  1  0.480  0.688  0.873  1.0
  O  O34  1  0.535  0.046  0.175  1.0
  O  O35  1  0.702  0.788  0.567  1.0
  O  O36  1  0.980  0.618  0.893  1.0
  O  O37  1  0.800  0.816  0.303  1.0
  O  O38  1  0.180  0.498  0.780  1.0
  O  O39  1  0.520  0.688  0.373  1.0
  O  O40  1  0.768  0.474  0.767  1.0
  O  O41  1  0.506  0.332  0.955  1.0
  O  O42  1  0.020  0.618  0.393  1.0
  O  O43  1  0.548  0.487  0.629  1.0
  O  O44  1  0.302  0.521  0.519  1.0
  O  O45  1  0.786  0.499  0.518  1.0
  O  O46  1  0.011  0.232  0.913  1.0
  O  O47  1  0.256  0.157  0.848  1.0
[/CIF]
.
The material structure described by LiFe2P5O16 crystallizes in the monoclinic Pc space group. The structure consists of two 7439-93-2 atoms inside a Fe2P5O16 framework. In the Fe2P5O16 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), one O(16), one O(3), one O(4), 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,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(13), one O(14), one O(15), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(16), one O(2), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 50-56°. In the second P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 9-61°. In the third P site, P(3) is bonded to one O(10), one O(13), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the fifth P site, P(5) is bonded to one O(15), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 43-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_LiFe2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.449
_cell_length_b   7.555
_cell_length_c   10.355
_cell_angle_alpha   68.322
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   686.914
_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  0.800  0.998  0.753  1.0
  Li  Li1  1  0.200  0.998  0.253  1.0
  Fe  Fe2  1  0.141  0.378  0.466  1.0
  Fe  Fe3  1  0.369  0.934  0.859  1.0
  Fe  Fe4  1  0.631  0.934  0.359  1.0
  Fe  Fe5  1  0.859  0.378  0.966  1.0
  P  P6  1  0.862  0.620  0.370  1.0
  P  P7  1  0.295  0.573  0.126  1.0
  P  P8  1  0.874  0.282  0.300  1.0
  P  P9  1  0.417  0.124  0.524  1.0
  P  P10  1  0.583  0.124  0.024  1.0
  P  P11  1  0.138  0.620  0.870  1.0
  P  P12  1  0.542  0.519  0.987  1.0
  P  P13  1  0.705  0.573  0.626  1.0
  P  P14  1  0.458  0.519  0.487  1.0
  P  P15  1  0.126  0.282  0.800  1.0
  O  O16  1  0.298  0.788  0.067  1.0
  O  O17  1  0.820  0.498  0.280  1.0
  O  O18  1  0.065  0.297  0.660  1.0
  O  O19  1  0.232  0.474  0.267  1.0
  O  O20  1  0.494  0.332  0.455  1.0
  O  O21  1  0.452  0.487  0.129  1.0
  O  O22  1  0.698  0.521  0.019  1.0
  O  O23  1  0.214  0.499  0.018  1.0
  O  O24  1  0.534  0.011  0.938  1.0
  O  O25  1  0.989  0.232  0.413  1.0
  O  O26  1  0.257  0.151  0.506  1.0
  O  O27  1  0.465  0.046  0.675  1.0
  O  O28  1  0.935  0.297  0.160  1.0
  O  O29  1  0.744  0.157  0.348  1.0
  O  O30  1  0.466  0.011  0.438  1.0
  O  O31  1  0.200  0.816  0.803  1.0
  O  O32  1  0.743  0.151  0.006  1.0
  O  O33  1  0.480  0.688  0.873  1.0
  O  O34  1  0.535  0.046  0.175  1.0
  O  O35  1  0.702  0.788  0.567  1.0
  O  O36  1  0.980  0.618  0.893  1.0
  O  O37  1  0.800  0.816  0.303  1.0
  O  O38  1  0.180  0.498  0.780  1.0
  O  O39  1  0.520  0.688  0.373  1.0
  O  O40  1  0.768  0.474  0.767  1.0
  O  O41  1  0.506  0.332  0.955  1.0
  O  O42  1  0.020  0.618  0.393  1.0
  O  O43  1  0.548  0.487  0.629  1.0
  O  O44  1  0.302  0.521  0.519  1.0
  O  O45  1  0.786  0.499  0.518  1.0
  O  O46  1  0.011  0.232  0.913  1.0
  O  O47  1  0.256  0.157  0.848  1.0
[/CIF]
.