The compound described by Li4Fe7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(2) and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded in an L-shaped geometry to two equivalent O(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(14), one O(3), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(5), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-67°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the second P site, P(2) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the third P site, P(3) is bonded to one O(11), one O(7), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth P site, P(4) is bonded to one O(10), one O(12), 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(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Fe(3), one Fe(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), one Fe(2), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Li4Fe7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.999
_cell_length_b   8.999
_cell_length_c   6.514
_cell_angle_alpha   80.948
_cell_angle_beta   80.948
_cell_angle_gamma   103.284
_symmetry_Int_Tables_number   1
_cell_volume   496.574
_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  0.760  0.760  0.464  1.0
  Li  Li1  1  0.573  0.338  0.527  1.0
  Li  Li2  1  0.338  0.573  0.527  1.0
  Li  Li3  1  0.065  0.065  0.553  1.0
  Fe  Fe4  1  0.991  0.357  0.181  1.0
  Fe  Fe5  1  0.357  0.991  0.181  1.0
  Fe  Fe6  1  0.640  0.353  0.015  1.0
  Fe  Fe7  1  0.353  0.640  0.015  1.0
  Fe  Fe8  1  0.994  0.994  0.010  1.0
  Fe  Fe9  1  0.643  0.005  0.810  1.0
  Fe  Fe10  1  0.005  0.643  0.810  1.0
  P  P11  1  0.283  0.897  0.709  1.0
  P  P12  1  0.897  0.283  0.709  1.0
  P  P13  1  0.674  0.674  0.073  1.0
  P  P14  1  0.312  0.312  0.917  1.0
  P  P15  1  0.711  0.086  0.293  1.0
  P  P16  1  0.086  0.711  0.293  1.0
  O  O17  1  0.583  0.760  0.927  1.0
  O  O18  1  0.760  0.583  0.927  1.0
  O  O19  1  0.792  0.792  0.153  1.0
  O  O20  1  0.957  0.383  0.868  1.0
  O  O21  1  0.383  0.957  0.868  1.0
  O  O22  1  0.894  0.105  0.769  1.0
  O  O23  1  0.105  0.894  0.769  1.0
  O  O24  1  0.719  0.278  0.728  1.0
  O  O25  1  0.278  0.719  0.728  1.0
  O  O26  1  0.554  0.554  0.255  1.0
  O  O27  1  0.420  0.420  0.714  1.0
  O  O28  1  0.112  0.891  0.218  1.0
  O  O29  1  0.891  0.112  0.218  1.0
  O  O30  1  0.253  0.689  0.307  1.0
  O  O31  1  0.689  0.253  0.307  1.0
  O  O32  1  0.665  0.965  0.506  1.0
  O  O33  1  0.965  0.665  0.506  1.0
  O  O34  1  0.185  0.185  0.869  1.0
  O  O35  1  0.614  0.028  0.130  1.0
  O  O36  1  0.028  0.614  0.130  1.0
  O  O37  1  0.414  0.235  0.055  1.0
  O  O38  1  0.235  0.414  0.055  1.0
  O  O39  1  0.345  0.001  0.489  1.0
  O  O40  1  0.001  0.345  0.489  1.0
[/CIF]
.
The compound described by Li4Fe7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(2) and two equivalent O(10) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(9) atom. In the third Li site, Li(3) is bonded in an L-shaped geometry to two equivalent O(4) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(14), one O(3), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the second Fe site, Fe(2) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(5), and one O(9) atom. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-67°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-56°. In the second P site, P(2) is bonded to one O(2), one O(6), and two equivalent O(1) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the third P site, P(3) is bonded to one O(11), one O(7), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth P site, P(4) is bonded to one O(10), one O(12), 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(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Fe(3), one Fe(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(2), one Fe(2), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to two equivalent Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(4), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Li4Fe7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.999
_cell_length_b   8.999
_cell_length_c   6.514
_cell_angle_alpha   80.948
_cell_angle_beta   80.948
_cell_angle_gamma   103.284
_symmetry_Int_Tables_number   1
_cell_volume   496.574
_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  0.760  0.760  0.464  1.0
  Li  Li1  1  0.573  0.338  0.527  1.0
  Li  Li2  1  0.338  0.573  0.527  1.0
  Li  Li3  1  0.065  0.065  0.553  1.0
  Fe  Fe4  1  0.991  0.357  0.181  1.0
  Fe  Fe5  1  0.357  0.991  0.181  1.0
  Fe  Fe6  1  0.640  0.353  0.015  1.0
  Fe  Fe7  1  0.353  0.640  0.015  1.0
  Fe  Fe8  1  0.994  0.994  0.010  1.0
  Fe  Fe9  1  0.643  0.005  0.810  1.0
  Fe  Fe10  1  0.005  0.643  0.810  1.0
  P  P11  1  0.283  0.897  0.709  1.0
  P  P12  1  0.897  0.283  0.709  1.0
  P  P13  1  0.674  0.674  0.073  1.0
  P  P14  1  0.312  0.312  0.917  1.0
  P  P15  1  0.711  0.086  0.293  1.0
  P  P16  1  0.086  0.711  0.293  1.0
  O  O17  1  0.583  0.760  0.927  1.0
  O  O18  1  0.760  0.583  0.927  1.0
  O  O19  1  0.792  0.792  0.153  1.0
  O  O20  1  0.957  0.383  0.868  1.0
  O  O21  1  0.383  0.957  0.868  1.0
  O  O22  1  0.894  0.105  0.769  1.0
  O  O23  1  0.105  0.894  0.769  1.0
  O  O24  1  0.719  0.278  0.728  1.0
  O  O25  1  0.278  0.719  0.728  1.0
  O  O26  1  0.554  0.554  0.255  1.0
  O  O27  1  0.420  0.420  0.714  1.0
  O  O28  1  0.112  0.891  0.218  1.0
  O  O29  1  0.891  0.112  0.218  1.0
  O  O30  1  0.253  0.689  0.307  1.0
  O  O31  1  0.689  0.253  0.307  1.0
  O  O32  1  0.665  0.965  0.506  1.0
  O  O33  1  0.965  0.665  0.506  1.0
  O  O34  1  0.185  0.185  0.869  1.0
  O  O35  1  0.614  0.028  0.130  1.0
  O  O36  1  0.028  0.614  0.130  1.0
  O  O37  1  0.414  0.235  0.055  1.0
  O  O38  1  0.235  0.414  0.055  1.0
  O  O39  1  0.345  0.001  0.489  1.0
  O  O40  1  0.001  0.345  0.489  1.0
[/CIF]
.