The compound described by Li3Fe4(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 4-coordinate geometry to one O(11), one O(2), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(16), and one O(21) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(15), one O(18), and one O(23) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(15), one O(18), one O(3), one O(6), 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(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(10), one O(13), one O(2), one O(20), one O(4), 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 third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(22), one O(24), 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 fourth Fe site, Fe(4) is bonded to one O(12), one O(14), one O(16), one O(21), one O(23), and one O(5) 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. There are six 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,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(4), 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 Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the third P site, P(3) is bonded to one O(13), one O(15), one O(17), and one O(21) 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. In the fourth P site, P(4) is bonded to one O(14), one O(2), one O(24), 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the fifth P site, P(5) is bonded to one O(16), one O(18), 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the sixth P site, P(6) is bonded to one O(1), one O(10), one O(19), 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Fe(1), and one P(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) 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 2-coordinate geometry to one Fe(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. is represented by the CIF card [CIF]
data_Li3Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.640
_cell_length_b   8.831
_cell_length_c   8.726
_cell_angle_alpha   60.352
_cell_angle_beta   59.982
_cell_angle_gamma   89.753
_symmetry_Int_Tables_number   1
_cell_volume   474.167
_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  0.347  0.555  0.617  1.0
  Li  Li1  1  0.031  0.050  0.605  1.0
  Li  Li2  1  0.741  0.343  0.361  1.0
  Fe  Fe3  1  0.352  0.071  0.800  1.0
  Fe  Fe4  1  0.854  0.569  0.788  1.0
  Fe  Fe5  1  0.648  0.934  0.202  1.0
  Fe  Fe6  1  0.156  0.435  0.201  1.0
  P  P7  1  0.531  0.741  0.718  1.0
  P  P8  1  0.247  0.756  0.285  1.0
  P  P9  1  0.756  0.241  0.717  1.0
  P  P10  1  0.041  0.259  0.996  1.0
  P  P11  1  0.475  0.255  0.281  1.0
  P  P12  1  0.955  0.753  0.003  1.0
  O  O13  1  0.121  0.928  0.873  1.0
  O  O14  1  0.027  0.446  0.846  1.0
  O  O15  1  0.491  0.899  0.745  1.0
  O  O16  1  0.059  0.728  0.480  1.0
  O  O17  1  0.370  0.555  0.903  1.0
  O  O18  1  0.234  0.263  0.830  1.0
  O  O19  1  0.289  0.944  0.092  1.0
  O  O20  1  0.548  0.772  0.519  1.0
  O  O21  1  0.723  0.740  0.691  1.0
  O  O22  1  0.947  0.765  0.822  1.0
  O  O23  1  0.399  0.749  0.330  1.0
  O  O24  1  0.237  0.603  0.249  1.0
  O  O25  1  0.759  0.399  0.746  1.0
  O  O26  1  0.038  0.258  0.176  1.0
  O  O27  1  0.599  0.241  0.678  1.0
  O  O28  1  0.277  0.257  0.325  1.0
  O  O29  1  0.726  0.054  0.903  1.0
  O  O30  1  0.474  0.218  0.474  1.0
  O  O31  1  0.768  0.748  0.175  1.0
  O  O32  1  0.635  0.442  0.091  1.0
  O  O33  1  0.939  0.272  0.517  1.0
  O  O34  1  0.507  0.100  0.247  1.0
  O  O35  1  0.979  0.569  0.137  1.0
  O  O36  1  0.878  0.089  0.113  1.0
[/CIF]
.
The compound described by Li3Fe4(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 4-coordinate geometry to one O(11), one O(2), one O(6), and one O(8) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(16), and one O(21) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(15), one O(18), and one O(23) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(15), one O(18), one O(3), one O(6), 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(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(10), one O(13), one O(2), one O(20), one O(4), 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 third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(22), one O(24), 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 fourth Fe site, Fe(4) is bonded to one O(12), one O(14), one O(16), one O(21), one O(23), and one O(5) 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. There are six 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,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-41°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(4), 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 Fe(3)O6 octahedra, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the third P site, P(3) is bonded to one O(13), one O(15), one O(17), and one O(21) 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-41°. In the fourth P site, P(4) is bonded to one O(14), one O(2), one O(24), 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-44°. In the fifth P site, P(5) is bonded to one O(16), one O(18), 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the sixth P site, P(6) is bonded to one O(1), one O(10), one O(19), 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 Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-46°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Fe(1), and one P(6) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(3), and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) 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 2-coordinate geometry to one Fe(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(4), and one P(5) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(5) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(4), and one P(6) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(4) atom. is represented by the CIF card [CIF]
data_Li3Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.640
_cell_length_b   8.831
_cell_length_c   8.726
_cell_angle_alpha   60.352
_cell_angle_beta   59.982
_cell_angle_gamma   89.753
_symmetry_Int_Tables_number   1
_cell_volume   474.167
_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  0.347  0.555  0.617  1.0
  Li  Li1  1  0.031  0.050  0.605  1.0
  Li  Li2  1  0.741  0.343  0.361  1.0
  Fe  Fe3  1  0.352  0.071  0.800  1.0
  Fe  Fe4  1  0.854  0.569  0.788  1.0
  Fe  Fe5  1  0.648  0.934  0.202  1.0
  Fe  Fe6  1  0.156  0.435  0.201  1.0
  P  P7  1  0.531  0.741  0.718  1.0
  P  P8  1  0.247  0.756  0.285  1.0
  P  P9  1  0.756  0.241  0.717  1.0
  P  P10  1  0.041  0.259  0.996  1.0
  P  P11  1  0.475  0.255  0.281  1.0
  P  P12  1  0.955  0.753  0.003  1.0
  O  O13  1  0.121  0.928  0.873  1.0
  O  O14  1  0.027  0.446  0.846  1.0
  O  O15  1  0.491  0.899  0.745  1.0
  O  O16  1  0.059  0.728  0.480  1.0
  O  O17  1  0.370  0.555  0.903  1.0
  O  O18  1  0.234  0.263  0.830  1.0
  O  O19  1  0.289  0.944  0.092  1.0
  O  O20  1  0.548  0.772  0.519  1.0
  O  O21  1  0.723  0.740  0.691  1.0
  O  O22  1  0.947  0.765  0.822  1.0
  O  O23  1  0.399  0.749  0.330  1.0
  O  O24  1  0.237  0.603  0.249  1.0
  O  O25  1  0.759  0.399  0.746  1.0
  O  O26  1  0.038  0.258  0.176  1.0
  O  O27  1  0.599  0.241  0.678  1.0
  O  O28  1  0.277  0.257  0.325  1.0
  O  O29  1  0.726  0.054  0.903  1.0
  O  O30  1  0.474  0.218  0.474  1.0
  O  O31  1  0.768  0.748  0.175  1.0
  O  O32  1  0.635  0.442  0.091  1.0
  O  O33  1  0.939  0.272  0.517  1.0
  O  O34  1  0.507  0.100  0.247  1.0
  O  O35  1  0.979  0.569  0.137  1.0
  O  O36  1  0.878  0.089  0.113  1.0
[/CIF]
.