The compound described by Li7Fe4(PO4)6 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form LiO4 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,  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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(3), and one O(4) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(17), one O(19), one O(23), and one O(24) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(10), one O(17), one O(18), and one O(4) atom. In the fifth Li site, Li(5) is bonded to one O(14), one O(21), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(7)O4 tetrahedra,  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(6)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(22), and one O(24) atom. In the seventh Li site, Li(7) is bonded to one O(14), one O(18), one O(20), and one O(23) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(15), one O(16), one O(2), one O(22), one O(24), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  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(11), one O(13), one O(18), one O(20), one O(4), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(12), one O(14), one O(19), one O(21), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(7)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(23), one O(3), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(7)O4 tetrahedra,  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(1), one O(14), one O(16), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-52°. In the second P site, P(2) is bonded to one O(20), one O(3), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(2), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a cornercorner with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the fourth P site, P(4) is bonded to one O(13), one O(15), 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,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-52°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(22), and one O(5) 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the sixth P site, P(6) is bonded to one O(11), one O(21), one O(24), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a cornercorner with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-58°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one P(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Fe(4) and one P(6) atom. In the tenth O site, O(10) is bonded to one Li(4), one Li(6), one Fe(4), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Fe(2), and one P(6) atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded to one Li(5), one Li(7), one Fe(3), and one P(1) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to 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(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Fe(4), and one P(5) atom to form a mixture of corner and edge-sharing OLi2FeP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one Li(7), one Fe(2), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(7), one Fe(2), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(1), and one P(5) atom. In the twenty-third O site, O(23) is bonded to one Li(3), one Li(7), one Fe(4), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Fe(1), and one P(6) atom. is represented by the CIF file [CIF]
data_Li7Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.486
_cell_length_b   8.492
_cell_length_c   9.005
_cell_angle_alpha   62.098
_cell_angle_beta   62.365
_cell_angle_gamma   60.089
_symmetry_Int_Tables_number   1
_cell_volume   474.105
_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  0.080  0.846  0.358  1.0
  Li  Li1  1  0.261  0.277  0.866  1.0
  Li  Li2  1  0.795  0.646  0.557  1.0
  Li  Li3  1  0.598  0.792  0.857  1.0
  Li  Li4  1  0.338  0.238  0.350  1.0
  Li  Li5  1  0.767  0.644  0.162  1.0
  Li  Li6  1  0.903  0.164  0.648  1.0
  Fe  Fe7  1  0.147  0.645  0.064  1.0
  Fe  Fe8  1  0.637  0.158  0.548  1.0
  Fe  Fe9  1  0.356  0.850  0.455  1.0
  Fe  Fe10  1  0.847  0.355  0.940  1.0
  P  P11  1  0.232  0.047  0.751  1.0
  P  P12  1  0.047  0.247  0.255  1.0
  P  P13  1  0.458  0.555  0.244  1.0
  P  P14  1  0.531  0.468  0.756  1.0
  P  P15  1  0.959  0.748  0.752  1.0
  P  P16  1  0.748  0.960  0.254  1.0
  O  O17  1  0.103  0.247  0.779  1.0
  O  O18  1  0.257  0.662  0.218  1.0
  O  O19  1  0.014  0.301  0.078  1.0
  O  O20  1  0.435  0.015  0.733  1.0
  O  O21  1  0.142  0.743  0.592  1.0
  O  O22  1  0.475  0.352  0.369  1.0
  O  O23  1  0.190  0.037  0.290  1.0
  O  O24  1  0.136  0.381  0.234  1.0
  O  O25  1  0.792  0.125  0.092  1.0
  O  O26  1  0.620  0.552  0.062  1.0
  O  O27  1  0.795  0.940  0.412  1.0
  O  O28  1  0.493  0.673  0.308  1.0
  O  O29  1  0.488  0.341  0.714  1.0
  O  O30  1  0.213  0.060  0.580  1.0
  O  O31  1  0.396  0.497  0.934  1.0
  O  O32  1  0.162  0.893  0.906  1.0
  O  O33  1  0.869  0.624  0.752  1.0
  O  O34  1  0.807  0.952  0.736  1.0
  O  O35  1  0.523  0.667  0.609  1.0
  O  O36  1  0.860  0.269  0.409  1.0
  O  O37  1  0.536  0.994  0.303  1.0
  O  O38  1  0.998  0.662  0.930  1.0
  O  O39  1  0.743  0.378  0.758  1.0
  O  O40  1  0.871  0.760  0.223  1.0
[/CIF]
.
The compound described by Li7Fe4(PO4)6 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form LiO4 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,  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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-67°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(3), and one O(4) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(17), one O(19), one O(23), and one O(24) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(10), one O(17), one O(18), and one O(4) atom. In the fifth Li site, Li(5) is bonded to one O(14), one O(21), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(7)O4 tetrahedra,  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(6)O4 tetrahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(12), one O(22), and one O(24) atom. In the seventh Li site, Li(7) is bonded to one O(14), one O(18), one O(20), and one O(23) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(15), one O(16), one O(2), one O(22), one O(24), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  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(11), one O(13), one O(18), one O(20), one O(4), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(12), one O(14), one O(19), one O(21), one O(5), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(7)O4 tetrahedra,  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,  a cornercorner with one P(6)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(17), one O(23), one O(3), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(7)O4 tetrahedra,  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(1), one O(14), one O(16), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-52°. In the second P site, P(2) is bonded to one O(20), one O(3), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the third P site, P(3) is bonded to one O(10), one O(12), one O(2), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a cornercorner with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-49°. In the fourth P site, P(4) is bonded to one O(13), one O(15), 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,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-52°. In the fifth P site, P(5) is bonded to one O(17), one O(18), one O(22), and one O(5) 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a cornercorner with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-52°. In the sixth P site, P(6) is bonded to one O(11), one O(21), one O(24), 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,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and  a cornercorner with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-58°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(4), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one P(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Fe(4) and one P(6) atom. In the tenth O site, O(10) is bonded to one Li(4), one Li(6), one Fe(4), and one P(3) atom to form a mixture of distorted corner and edge-sharing OLi2FeP trigonal pyramids. In the eleventh O site, O(11) is bonded to one Li(1), one Li(3), one Fe(2), and one P(6) atom to form distorted corner-sharing OLi2FeP trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(3), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(4) atom. In the fourteenth O site, O(14) is bonded to one Li(5), one Li(7), one Fe(3), and one P(1) atom to form distorted corner-sharing OLi2FeP tetrahedra. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to 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(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(3), one Li(4), one Fe(4), and one P(5) atom to form a mixture of corner and edge-sharing OLi2FeP trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one Li(7), one Fe(2), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(3), and one P(4) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(7), one Fe(2), and one P(2) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(5), one Fe(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(1), and one P(5) atom. In the twenty-third O site, O(23) is bonded to one Li(3), one Li(7), one Fe(4), and one P(4) atom to form a mixture of distorted corner and edge-sharing OLi2FeP tetrahedra. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Fe(1), and one P(6) atom. is represented by the CIF file [CIF]
data_Li7Fe4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.486
_cell_length_b   8.492
_cell_length_c   9.005
_cell_angle_alpha   62.098
_cell_angle_beta   62.365
_cell_angle_gamma   60.089
_symmetry_Int_Tables_number   1
_cell_volume   474.105
_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  0.080  0.846  0.358  1.0
  Li  Li1  1  0.261  0.277  0.866  1.0
  Li  Li2  1  0.795  0.646  0.557  1.0
  Li  Li3  1  0.598  0.792  0.857  1.0
  Li  Li4  1  0.338  0.238  0.350  1.0
  Li  Li5  1  0.767  0.644  0.162  1.0
  Li  Li6  1  0.903  0.164  0.648  1.0
  Fe  Fe7  1  0.147  0.645  0.064  1.0
  Fe  Fe8  1  0.637  0.158  0.548  1.0
  Fe  Fe9  1  0.356  0.850  0.455  1.0
  Fe  Fe10  1  0.847  0.355  0.940  1.0
  P  P11  1  0.232  0.047  0.751  1.0
  P  P12  1  0.047  0.247  0.255  1.0
  P  P13  1  0.458  0.555  0.244  1.0
  P  P14  1  0.531  0.468  0.756  1.0
  P  P15  1  0.959  0.748  0.752  1.0
  P  P16  1  0.748  0.960  0.254  1.0
  O  O17  1  0.103  0.247  0.779  1.0
  O  O18  1  0.257  0.662  0.218  1.0
  O  O19  1  0.014  0.301  0.078  1.0
  O  O20  1  0.435  0.015  0.733  1.0
  O  O21  1  0.142  0.743  0.592  1.0
  O  O22  1  0.475  0.352  0.369  1.0
  O  O23  1  0.190  0.037  0.290  1.0
  O  O24  1  0.136  0.381  0.234  1.0
  O  O25  1  0.792  0.125  0.092  1.0
  O  O26  1  0.620  0.552  0.062  1.0
  O  O27  1  0.795  0.940  0.412  1.0
  O  O28  1  0.493  0.673  0.308  1.0
  O  O29  1  0.488  0.341  0.714  1.0
  O  O30  1  0.213  0.060  0.580  1.0
  O  O31  1  0.396  0.497  0.934  1.0
  O  O32  1  0.162  0.893  0.906  1.0
  O  O33  1  0.869  0.624  0.752  1.0
  O  O34  1  0.807  0.952  0.736  1.0
  O  O35  1  0.523  0.667  0.609  1.0
  O  O36  1  0.860  0.269  0.409  1.0
  O  O37  1  0.536  0.994  0.303  1.0
  O  O38  1  0.998  0.662  0.930  1.0
  O  O39  1  0.743  0.378  0.758  1.0
  O  O40  1  0.871  0.760  0.223  1.0
[/CIF]
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