The material structure described by Li6Fe3Sn(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(24) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) 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. Sn(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form SnO6 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. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(16), and one O(23) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. In the second P site, P(2) is bonded to one O(24), one O(3), one O(5), and one O(6) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-47°. In the third P site, P(3) is bonded to one O(13), one O(21), one O(7), 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-47°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Fe(2), and one P(1) atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Li(5), one Fe(3), and one P(4) atom to form distorted OLi3FeP square pyramids that share  a cornercorner with one O(10)Li2FeP trigonal pyramid and  a faceface with one O(17)Li3FeP square pyramid. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Fe(3), and one P(5) atom to form distorted OLi3FeP square pyramids that share  a cornercorner with one O(10)Li2FeP trigonal pyramid and  a faceface with one O(15)Li3FeP square pyramid. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Sn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Sn(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Fe(3), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Fe(3), and one P(2) atom. is represented by the CIF card [CIF]
data_Li6Fe3Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.588
_cell_length_b   8.647
_cell_length_c   8.657
_cell_angle_alpha   61.772
_cell_angle_beta   62.054
_cell_angle_gamma   62.045
_symmetry_Int_Tables_number   1
_cell_volume   474.428
_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  0.977  0.999  0.992  1.0
  Li  Li1  1  0.254  0.648  0.851  1.0
  Li  Li2  1  0.519  0.503  0.496  1.0
  Li  Li3  1  0.707  0.353  0.161  1.0
  Li  Li4  1  0.357  0.161  0.705  1.0
  Li  Li5  1  0.161  0.704  0.357  1.0
  Fe  Fe6  1  0.853  0.860  0.856  1.0
  Fe  Fe7  1  0.648  0.644  0.639  1.0
  Fe  Fe8  1  0.351  0.347  0.354  1.0
  Sn  Sn9  1  0.145  0.146  0.150  1.0
  P  P10  1  0.253  0.946  0.558  1.0
  P  P11  1  0.945  0.558  0.254  1.0
  P  P12  1  0.559  0.252  0.946  1.0
  P  P13  1  0.752  0.040  0.461  1.0
  P  P14  1  0.454  0.749  0.039  1.0
  P  P15  1  0.046  0.463  0.755  1.0
  O  O16  1  0.875  0.508  0.709  1.0
  O  O17  1  0.694  0.882  0.495  1.0
  O  O18  1  0.942  0.737  0.083  1.0
  O  O19  1  0.464  0.699  0.885  1.0
  O  O20  1  0.982  0.392  0.199  1.0
  O  O21  1  0.756  0.572  0.410  1.0
  O  O22  1  0.743  0.092  0.923  1.0
  O  O23  1  0.554  0.419  0.765  1.0
  O  O24  1  0.828  0.995  0.610  1.0
  O  O25  1  0.406  0.754  0.575  1.0
  O  O26  1  0.906  0.069  0.261  1.0
  O  O27  1  0.617  0.813  0.982  1.0
  O  O28  1  0.393  0.192  0.986  1.0
  O  O29  1  0.096  0.922  0.747  1.0
  O  O30  1  0.594  0.230  0.446  1.0
  O  O31  1  0.195  0.983  0.394  1.0
  O  O32  1  0.446  0.590  0.228  1.0
  O  O33  1  0.257  0.906  0.076  1.0
  O  O34  1  0.232  0.440  0.594  1.0
  O  O35  1  0.027  0.610  0.820  1.0
  O  O36  1  0.533  0.306  0.103  1.0
  O  O37  1  0.067  0.264  0.911  1.0
  O  O38  1  0.313  0.101  0.529  1.0
  O  O39  1  0.100  0.528  0.316  1.0
[/CIF]
.
The material structure described by Li6Fe3Sn(PO4)6 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(14), one O(20), one O(3), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(11), one O(15), one O(17), and one O(21) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(15), one O(19), one O(22), and one O(23) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(17), one O(18), one O(19), and one O(24) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) 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. Sn(1) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form SnO6 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. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(14), one O(16), and one O(23) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-47°. In the second P site, P(2) is bonded to one O(24), one O(3), one O(5), and one O(6) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-47°. In the third P site, P(3) is bonded to one O(13), one O(21), one O(7), 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-48°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-47°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) 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 Fe(3)O6 octahedra, and  a cornercorner with one Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-47°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Fe(2) and one P(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one P(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one Fe(2), and one P(1) atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Sn(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Fe(1) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Li(5), one Fe(3), and one P(4) atom to form distorted OLi3FeP square pyramids that share  a cornercorner with one O(10)Li2FeP trigonal pyramid and  a faceface with one O(17)Li3FeP square pyramid. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Li(6), one Fe(3), and one P(5) atom to form distorted OLi3FeP square pyramids that share  a cornercorner with one O(10)Li2FeP trigonal pyramid and  a faceface with one O(15)Li3FeP square pyramid. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Sn(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 5-coordinate geometry to one Li(3), one Li(5), one Li(6), one Fe(3), and one P(6) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(5), one Sn(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(5), one Fe(3), and one P(1) atom. In the twenty-fourth O site, O(24) is bonded in a 3-coordinate geometry to one Li(6), one Fe(3), and one P(2) atom. is represented by the CIF card [CIF]
data_Li6Fe3Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.588
_cell_length_b   8.647
_cell_length_c   8.657
_cell_angle_alpha   61.772
_cell_angle_beta   62.054
_cell_angle_gamma   62.045
_symmetry_Int_Tables_number   1
_cell_volume   474.428
_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  0.977  0.999  0.992  1.0
  Li  Li1  1  0.254  0.648  0.851  1.0
  Li  Li2  1  0.519  0.503  0.496  1.0
  Li  Li3  1  0.707  0.353  0.161  1.0
  Li  Li4  1  0.357  0.161  0.705  1.0
  Li  Li5  1  0.161  0.704  0.357  1.0
  Fe  Fe6  1  0.853  0.860  0.856  1.0
  Fe  Fe7  1  0.648  0.644  0.639  1.0
  Fe  Fe8  1  0.351  0.347  0.354  1.0
  Sn  Sn9  1  0.145  0.146  0.150  1.0
  P  P10  1  0.253  0.946  0.558  1.0
  P  P11  1  0.945  0.558  0.254  1.0
  P  P12  1  0.559  0.252  0.946  1.0
  P  P13  1  0.752  0.040  0.461  1.0
  P  P14  1  0.454  0.749  0.039  1.0
  P  P15  1  0.046  0.463  0.755  1.0
  O  O16  1  0.875  0.508  0.709  1.0
  O  O17  1  0.694  0.882  0.495  1.0
  O  O18  1  0.942  0.737  0.083  1.0
  O  O19  1  0.464  0.699  0.885  1.0
  O  O20  1  0.982  0.392  0.199  1.0
  O  O21  1  0.756  0.572  0.410  1.0
  O  O22  1  0.743  0.092  0.923  1.0
  O  O23  1  0.554  0.419  0.765  1.0
  O  O24  1  0.828  0.995  0.610  1.0
  O  O25  1  0.406  0.754  0.575  1.0
  O  O26  1  0.906  0.069  0.261  1.0
  O  O27  1  0.617  0.813  0.982  1.0
  O  O28  1  0.393  0.192  0.986  1.0
  O  O29  1  0.096  0.922  0.747  1.0
  O  O30  1  0.594  0.230  0.446  1.0
  O  O31  1  0.195  0.983  0.394  1.0
  O  O32  1  0.446  0.590  0.228  1.0
  O  O33  1  0.257  0.906  0.076  1.0
  O  O34  1  0.232  0.440  0.594  1.0
  O  O35  1  0.027  0.610  0.820  1.0
  O  O36  1  0.533  0.306  0.103  1.0
  O  O37  1  0.067  0.264  0.911  1.0
  O  O38  1  0.313  0.101  0.529  1.0
  O  O39  1  0.100  0.528  0.316  1.0
[/CIF]
.