The material described by Li3FeP2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(3), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(11), one O(14), one O(16), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra 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,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(16), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(15), one O(2), and one O(4) atom. In the fifth Li site, Li(5) is bonded to one O(12), one O(13), one O(15), one O(17), one O(18), and one O(3) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(10), one O(17), one O(18), one O(6), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, 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 Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the second Fe site, Fe(2) is bonded to one O(10), one O(16), one O(18), one O(2), one O(3), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second P site, P(2) is bonded to one O(15), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the fourth P site, P(4) is bonded to one O(12), one O(18), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Fe(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Li(6), and one P(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLi2Fe2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(1), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(4), one Li(6), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLi2Fe2 tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(6), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(2), and one P(4) atom. is represented by the CIF card [CIF]
data_Li3FeP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   7.953
_cell_length_c   7.144
_cell_angle_alpha   89.795
_cell_angle_beta   87.692
_cell_angle_gamma   64.477
_symmetry_Int_Tables_number   1
_cell_volume   352.387
_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  0.619  0.729  0.299  1.0
  Li  Li1  1  0.236  0.000  0.996  1.0
  Li  Li2  1  0.857  0.206  0.237  1.0
  Li  Li3  1  0.087  0.795  0.768  1.0
  Li  Li4  1  0.998  0.505  0.500  1.0
  Li  Li5  1  0.399  0.269  0.697  1.0
  Fe  Fe6  1  0.504  0.498  0.002  1.0
  Fe  Fe7  1  0.000  0.504  0.998  1.0
  P  P8  1  0.381  0.203  0.243  1.0
  P  P9  1  0.123  0.754  0.291  1.0
  P  P10  1  0.613  0.796  0.755  1.0
  P  P11  1  0.893  0.246  0.709  1.0
  O  O12  1  0.550  0.261  0.146  1.0
  O  O13  1  0.819  0.747  0.872  1.0
  O  O14  1  0.992  0.641  0.232  1.0
  O  O15  1  0.011  0.058  0.803  1.0
  O  O16  1  0.045  0.942  0.195  1.0
  O  O17  1  0.492  0.009  0.756  1.0
  O  O18  1  0.764  0.473  0.101  1.0
  O  O19  1  0.369  0.638  0.235  1.0
  O  O20  1  0.649  0.341  0.777  1.0
  O  O21  1  0.243  0.527  0.899  1.0
  O  O22  1  0.452  0.737  0.870  1.0
  O  O23  1  0.894  0.244  0.496  1.0
  O  O24  1  0.678  0.701  0.564  1.0
  O  O25  1  0.485  0.990  0.246  1.0
  O  O26  1  0.102  0.754  0.504  1.0
  O  O27  1  0.183  0.257  0.114  1.0
  O  O28  1  0.308  0.298  0.436  1.0
  O  O29  1  0.004  0.377  0.759  1.0
[/CIF]
.
The material described by Li3FeP2O9 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(3), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(11), one O(14), one O(16), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra 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,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-60°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one O(12), one O(16), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(15), one O(2), and one O(4) atom. In the fifth Li site, Li(5) is bonded to one O(12), one O(13), one O(15), one O(17), one O(18), and one O(3) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(10), one O(17), one O(18), one O(6), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, 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 Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the second Fe site, Fe(2) is bonded to one O(10), one O(16), one O(18), one O(2), one O(3), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-61°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(16), and one O(17) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-56°. In the second P site, P(2) is bonded to one O(15), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the third P site, P(3) is bonded to one O(11), one O(13), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the fourth P site, P(4) is bonded to one O(12), one O(18), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and  an edgeedge with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Fe(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(2), one Li(6), and one P(3) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLi2Fe2 tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(1), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(4), one Li(6), one Fe(1), and one Fe(2) atom to form distorted corner-sharing OLi2Fe2 tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Li(5), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(5), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(4), one Li(5), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(6), and one P(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(2), and one P(4) atom. is represented by the CIF card [CIF]
data_Li3FeP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   7.953
_cell_length_c   7.144
_cell_angle_alpha   89.795
_cell_angle_beta   87.692
_cell_angle_gamma   64.477
_symmetry_Int_Tables_number   1
_cell_volume   352.387
_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  0.619  0.729  0.299  1.0
  Li  Li1  1  0.236  0.000  0.996  1.0
  Li  Li2  1  0.857  0.206  0.237  1.0
  Li  Li3  1  0.087  0.795  0.768  1.0
  Li  Li4  1  0.998  0.505  0.500  1.0
  Li  Li5  1  0.399  0.269  0.697  1.0
  Fe  Fe6  1  0.504  0.498  0.002  1.0
  Fe  Fe7  1  0.000  0.504  0.998  1.0
  P  P8  1  0.381  0.203  0.243  1.0
  P  P9  1  0.123  0.754  0.291  1.0
  P  P10  1  0.613  0.796  0.755  1.0
  P  P11  1  0.893  0.246  0.709  1.0
  O  O12  1  0.550  0.261  0.146  1.0
  O  O13  1  0.819  0.747  0.872  1.0
  O  O14  1  0.992  0.641  0.232  1.0
  O  O15  1  0.011  0.058  0.803  1.0
  O  O16  1  0.045  0.942  0.195  1.0
  O  O17  1  0.492  0.009  0.756  1.0
  O  O18  1  0.764  0.473  0.101  1.0
  O  O19  1  0.369  0.638  0.235  1.0
  O  O20  1  0.649  0.341  0.777  1.0
  O  O21  1  0.243  0.527  0.899  1.0
  O  O22  1  0.452  0.737  0.870  1.0
  O  O23  1  0.894  0.244  0.496  1.0
  O  O24  1  0.678  0.701  0.564  1.0
  O  O25  1  0.485  0.990  0.246  1.0
  O  O26  1  0.102  0.754  0.504  1.0
  O  O27  1  0.183  0.257  0.114  1.0
  O  O28  1  0.308  0.298  0.436  1.0
  O  O29  1  0.004  0.377  0.759  1.0
[/CIF]
.