The crystal structure described by LiFe2P5O16 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(16), one O(2), one O(4), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(16), one O(2), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(8), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  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 49-50°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(13) 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 40-43°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the fifth P site, P(5) is bonded to one O(1), one O(14), one O(15), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), 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(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.793
_cell_length_b   5.077
_cell_length_c   18.805
_cell_angle_alpha   89.981
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.627
_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  0.381  0.272  0.472  1.0
  Li  Li1  1  0.619  0.272  0.972  1.0
  Fe  Fe2  1  0.178  0.265  0.907  1.0
  Fe  Fe3  1  0.174  0.734  0.593  1.0
  Fe  Fe4  1  0.822  0.265  0.407  1.0
  Fe  Fe5  1  0.826  0.734  0.093  1.0
  P  P6  1  0.869  0.225  0.578  1.0
  P  P7  1  0.465  0.256  0.630  1.0
  P  P8  1  0.259  0.992  0.750  1.0
  P  P9  1  0.476  0.750  0.869  1.0
  P  P10  1  0.131  0.225  0.078  1.0
  P  P11  1  0.535  0.256  0.130  1.0
  P  P12  1  0.741  0.992  0.250  1.0
  P  P13  1  0.876  0.770  0.920  1.0
  P  P14  1  0.124  0.770  0.420  1.0
  P  P15  1  0.524  0.750  0.369  1.0
  O  O16  1  0.928  0.062  0.931  1.0
  O  O17  1  0.398  0.966  0.917  1.0
  O  O18  1  0.945  0.944  0.570  1.0
  O  O19  1  0.777  0.644  0.986  1.0
  O  O20  1  0.229  0.326  0.009  1.0
  O  O21  1  0.632  0.072  0.077  1.0
  O  O22  1  0.055  0.944  0.070  1.0
  O  O23  1  0.572  0.545  0.117  1.0
  O  O24  1  0.979  0.413  0.109  1.0
  O  O25  1  0.305  0.207  0.137  1.0
  O  O26  1  0.859  0.844  0.197  1.0
  O  O27  1  0.590  0.187  0.211  1.0
  O  O28  1  0.596  0.785  0.289  1.0
  O  O29  1  0.848  0.151  0.306  1.0
  O  O30  1  0.292  0.779  0.358  1.0
  O  O31  1  0.959  0.603  0.389  1.0
  O  O32  1  0.559  0.467  0.392  1.0
  O  O33  1  0.602  0.966  0.417  1.0
  O  O34  1  0.072  0.062  0.431  1.0
  O  O35  1  0.041  0.603  0.889  1.0
  O  O36  1  0.771  0.326  0.509  1.0
  O  O37  1  0.368  0.072  0.577  1.0
  O  O38  1  0.223  0.644  0.486  1.0
  O  O39  1  0.428  0.545  0.617  1.0
  O  O40  1  0.021  0.413  0.609  1.0
  O  O41  1  0.695  0.207  0.637  1.0
  O  O42  1  0.141  0.844  0.697  1.0
  O  O43  1  0.410  0.187  0.711  1.0
  O  O44  1  0.404  0.785  0.789  1.0
  O  O45  1  0.152  0.151  0.806  1.0
  O  O46  1  0.708  0.779  0.858  1.0
  O  O47  1  0.441  0.467  0.892  1.0
[/CIF]
.
The crystal structure described by LiFe2P5O16 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(16), one O(2), one O(4), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-68°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(16), one O(2), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, and  an edgeedge with one Li(1)O5 square pyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(8), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the second P site, P(2) is bonded to one O(11), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O5 square pyramid,  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 49-50°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(13) 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 40-43°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(16), and one O(2) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-50°. In the fifth P site, P(5) is bonded to one O(1), one O(14), one O(15), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-52°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), 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(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one P(4) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(5) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2P5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.793
_cell_length_b   5.077
_cell_length_c   18.805
_cell_angle_alpha   89.981
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   648.627
_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  0.381  0.272  0.472  1.0
  Li  Li1  1  0.619  0.272  0.972  1.0
  Fe  Fe2  1  0.178  0.265  0.907  1.0
  Fe  Fe3  1  0.174  0.734  0.593  1.0
  Fe  Fe4  1  0.822  0.265  0.407  1.0
  Fe  Fe5  1  0.826  0.734  0.093  1.0
  P  P6  1  0.869  0.225  0.578  1.0
  P  P7  1  0.465  0.256  0.630  1.0
  P  P8  1  0.259  0.992  0.750  1.0
  P  P9  1  0.476  0.750  0.869  1.0
  P  P10  1  0.131  0.225  0.078  1.0
  P  P11  1  0.535  0.256  0.130  1.0
  P  P12  1  0.741  0.992  0.250  1.0
  P  P13  1  0.876  0.770  0.920  1.0
  P  P14  1  0.124  0.770  0.420  1.0
  P  P15  1  0.524  0.750  0.369  1.0
  O  O16  1  0.928  0.062  0.931  1.0
  O  O17  1  0.398  0.966  0.917  1.0
  O  O18  1  0.945  0.944  0.570  1.0
  O  O19  1  0.777  0.644  0.986  1.0
  O  O20  1  0.229  0.326  0.009  1.0
  O  O21  1  0.632  0.072  0.077  1.0
  O  O22  1  0.055  0.944  0.070  1.0
  O  O23  1  0.572  0.545  0.117  1.0
  O  O24  1  0.979  0.413  0.109  1.0
  O  O25  1  0.305  0.207  0.137  1.0
  O  O26  1  0.859  0.844  0.197  1.0
  O  O27  1  0.590  0.187  0.211  1.0
  O  O28  1  0.596  0.785  0.289  1.0
  O  O29  1  0.848  0.151  0.306  1.0
  O  O30  1  0.292  0.779  0.358  1.0
  O  O31  1  0.959  0.603  0.389  1.0
  O  O32  1  0.559  0.467  0.392  1.0
  O  O33  1  0.602  0.966  0.417  1.0
  O  O34  1  0.072  0.062  0.431  1.0
  O  O35  1  0.041  0.603  0.889  1.0
  O  O36  1  0.771  0.326  0.509  1.0
  O  O37  1  0.368  0.072  0.577  1.0
  O  O38  1  0.223  0.644  0.486  1.0
  O  O39  1  0.428  0.545  0.617  1.0
  O  O40  1  0.021  0.413  0.609  1.0
  O  O41  1  0.695  0.207  0.637  1.0
  O  O42  1  0.141  0.844  0.697  1.0
  O  O43  1  0.410  0.187  0.711  1.0
  O  O44  1  0.404  0.785  0.789  1.0
  O  O45  1  0.152  0.151  0.806  1.0
  O  O46  1  0.708  0.779  0.858  1.0
  O  O47  1  0.441  0.467  0.892  1.0
[/CIF]
.