The material structure described by Li3Fe5(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(11), one O(12), one O(22), and one O(23) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(14), one O(15), and one O(18) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(19), one O(24), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(2), one O(20), one O(5), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(17), one O(3), and one O(4) atom to form distorted FeO5 trigonal bipyramids 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,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded in a see-saw-like geometry to one O(13), one O(22), one O(6), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(19), one O(2), one O(21), one O(24), and one O(7) atom to form distorted 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(16), one O(23), one O(3), and one O(4) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(18), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. In the fourth P site, P(4) is bonded to one O(10), one O(15), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Li(2) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one P(5) atom. In the twentieth O site, O(20) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(5), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(3), one Fe(4), and one P(6) atom. is represented by the CIF file [CIF]
data_Li3Fe5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.959
_cell_length_b   8.402
_cell_length_c   8.856
_cell_angle_alpha   105.233
_cell_angle_beta   109.742
_cell_angle_gamma   108.561
_symmetry_Int_Tables_number   1
_cell_volume   480.772
_cell_formula_units_Z   1
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  0.319  0.801  0.300  1.0
  Li  Li1  1  0.706  0.056  0.003  1.0
  Li  Li2  1  0.065  0.236  0.526  1.0
  Fe  Fe3  1  0.824  0.283  0.843  1.0
  Fe  Fe4  1  0.553  0.592  0.238  1.0
  Fe  Fe5  1  0.227  0.985  0.037  1.0
  Fe  Fe6  1  0.495  0.473  0.681  1.0
  Fe  Fe7  1  0.998  0.688  0.450  1.0
  P  P8  1  0.845  0.746  0.076  1.0
  P  P9  1  0.656  0.284  0.410  1.0
  P  P10  1  0.729  0.841  0.611  1.0
  P  P11  1  0.345  0.098  0.750  1.0
  P  P12  1  0.245  0.606  0.885  1.0
  P  P13  1  0.143  0.401  0.258  1.0
  O  O14  1  0.903  0.803  0.601  1.0
  O  O15  1  0.627  0.339  0.581  1.0
  O  O16  1  0.824  0.705  0.238  1.0
  O  O17  1  0.709  0.453  0.355  1.0
  O  O18  1  0.812  0.044  0.734  1.0
  O  O19  1  0.450  0.123  0.258  1.0
  O  O20  1  0.729  0.549  0.918  1.0
  O  O21  1  0.814  0.220  0.439  1.0
  O  O22  1  0.271  0.108  0.892  1.0
  O  O23  1  0.310  0.235  0.673  1.0
  O  O24  1  0.584  0.804  0.421  1.0
  O  O25  1  0.407  0.671  0.074  1.0
  O  O26  1  0.205  0.773  0.876  1.0
  O  O27  1  0.941  0.280  0.085  1.0
  O  O28  1  0.572  0.155  0.845  1.0
  O  O29  1  0.248  0.907  0.595  1.0
  O  O30  1  0.309  0.418  0.200  1.0
  O  O31  1  0.762  0.876  0.047  1.0
  O  O32  1  0.309  0.550  0.744  1.0
  O  O33  1  0.051  0.445  0.846  1.0
  O  O34  1  0.612  0.706  0.668  1.0
  O  O35  1  0.073  0.830  0.128  1.0
  O  O36  1  0.143  0.592  0.336  1.0
  O  O37  1  0.184  0.322  0.395  1.0
[/CIF]
.
The material structure described by Li3Fe5(PO4)6 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(11), one O(12), one O(22), and one O(23) atom. In the second Li site, Li(2) is bonded in a distorted T-shaped geometry to one O(14), one O(15), and one O(18) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(10), one O(19), one O(24), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(14), one O(15), one O(2), one O(20), one O(5), and one O(7) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(17), one O(3), and one O(4) atom to form distorted FeO5 trigonal bipyramids 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,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(5)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded in a see-saw-like geometry to one O(13), one O(22), one O(6), and one O(9) atom. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(19), one O(2), one O(21), one O(24), and one O(7) atom to form distorted 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(16), one O(23), one O(3), and one O(4) atom to form distorted FeO5 trigonal bipyramids 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(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(18), one O(22), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 41°. In the third P site, P(3) is bonded to one O(1), one O(11), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. In the fourth P site, P(4) is bonded to one O(10), one O(15), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 33°. In the sixth P site, P(6) is bonded to one O(14), one O(17), one O(23), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  a cornercorner with one Fe(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(5), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(5), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(6) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one Li(2) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one P(5) atom. In the twentieth O site, O(20) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(5), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Li(3), one Fe(4), and one P(6) atom. is represented by the CIF file [CIF]
data_Li3Fe5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.959
_cell_length_b   8.402
_cell_length_c   8.856
_cell_angle_alpha   105.233
_cell_angle_beta   109.742
_cell_angle_gamma   108.561
_symmetry_Int_Tables_number   1
_cell_volume   480.772
_cell_formula_units_Z   1
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  0.319  0.801  0.300  1.0
  Li  Li1  1  0.706  0.056  0.003  1.0
  Li  Li2  1  0.065  0.236  0.526  1.0
  Fe  Fe3  1  0.824  0.283  0.843  1.0
  Fe  Fe4  1  0.553  0.592  0.238  1.0
  Fe  Fe5  1  0.227  0.985  0.037  1.0
  Fe  Fe6  1  0.495  0.473  0.681  1.0
  Fe  Fe7  1  0.998  0.688  0.450  1.0
  P  P8  1  0.845  0.746  0.076  1.0
  P  P9  1  0.656  0.284  0.410  1.0
  P  P10  1  0.729  0.841  0.611  1.0
  P  P11  1  0.345  0.098  0.750  1.0
  P  P12  1  0.245  0.606  0.885  1.0
  P  P13  1  0.143  0.401  0.258  1.0
  O  O14  1  0.903  0.803  0.601  1.0
  O  O15  1  0.627  0.339  0.581  1.0
  O  O16  1  0.824  0.705  0.238  1.0
  O  O17  1  0.709  0.453  0.355  1.0
  O  O18  1  0.812  0.044  0.734  1.0
  O  O19  1  0.450  0.123  0.258  1.0
  O  O20  1  0.729  0.549  0.918  1.0
  O  O21  1  0.814  0.220  0.439  1.0
  O  O22  1  0.271  0.108  0.892  1.0
  O  O23  1  0.310  0.235  0.673  1.0
  O  O24  1  0.584  0.804  0.421  1.0
  O  O25  1  0.407  0.671  0.074  1.0
  O  O26  1  0.205  0.773  0.876  1.0
  O  O27  1  0.941  0.280  0.085  1.0
  O  O28  1  0.572  0.155  0.845  1.0
  O  O29  1  0.248  0.907  0.595  1.0
  O  O30  1  0.309  0.418  0.200  1.0
  O  O31  1  0.762  0.876  0.047  1.0
  O  O32  1  0.309  0.550  0.744  1.0
  O  O33  1  0.051  0.445  0.846  1.0
  O  O34  1  0.612  0.706  0.668  1.0
  O  O35  1  0.073  0.830  0.128  1.0
  O  O36  1  0.143  0.592  0.336  1.0
  O  O37  1  0.184  0.322  0.395  1.0
[/CIF]
.