The crystal structure described by Li8FeO6 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, corners with three equivalent Li(5)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(5)O4 trigonal pyramids, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, corners with two equivalent Li(5)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and two equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Li(5), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. is represented by the CIF card [CIF]
data_Li8FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.607
_cell_length_b   5.607
_cell_length_c   10.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.744
_symmetry_Int_Tables_number   1
_cell_volume   294.994
_cell_formula_units_Z   2
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  0.006  0.696  0.231  1.0
  Li  Li1  1  0.000  0.610  0.873  1.0
  Li  Li2  1  1.000  0.390  0.373  1.0
  Li  Li3  1  0.994  0.304  0.731  1.0
  Li  Li4  1  0.336  0.670  0.592  1.0
  Li  Li5  1  0.330  0.664  0.092  1.0
  Li  Li6  1  0.311  0.311  0.233  1.0
  Li  Li7  1  0.387  0.387  0.873  1.0
  Li  Li8  1  0.613  0.613  0.373  1.0
  Li  Li9  1  0.304  0.994  0.731  1.0
  Li  Li10  1  0.689  0.689  0.733  1.0
  Li  Li11  1  0.390  1.000  0.373  1.0
  Li  Li12  1  0.664  0.330  0.092  1.0
  Li  Li13  1  0.670  0.336  0.592  1.0
  Li  Li14  1  0.610  0.000  0.873  1.0
  Li  Li15  1  0.696  0.006  0.231  1.0
  Fe  Fe16  1  0.997  0.997  0.006  1.0
  Fe  Fe17  1  0.003  0.003  0.506  1.0
  O  O18  1  0.010  0.688  0.050  1.0
  O  O19  1  0.990  0.312  0.550  1.0
  O  O20  1  0.333  0.665  0.784  1.0
  O  O21  1  0.996  0.996  0.831  1.0
  O  O22  1  0.004  0.004  0.331  1.0
  O  O23  1  0.335  0.667  0.284  1.0
  O  O24  1  0.314  0.314  0.053  1.0
  O  O25  1  0.312  0.990  0.550  1.0
  O  O26  1  0.686  0.686  0.553  1.0
  O  O27  1  0.667  0.335  0.284  1.0
  O  O28  1  0.665  0.333  0.784  1.0
  O  O29  1  0.688  0.010  0.050  1.0
[/CIF]
.
The crystal structure described by Li8FeO6 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, corners with three equivalent Li(5)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(5)O4 trigonal pyramids, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, corners with two equivalent Li(5)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and two equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Li(5), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. is represented by the CIF card [CIF]
data_Li8FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.607
_cell_length_b   5.607
_cell_length_c   10.917
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.744
_symmetry_Int_Tables_number   1
_cell_volume   294.994
_cell_formula_units_Z   2
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  0.006  0.696  0.231  1.0
  Li  Li1  1  0.000  0.610  0.873  1.0
  Li  Li2  1  1.000  0.390  0.373  1.0
  Li  Li3  1  0.994  0.304  0.731  1.0
  Li  Li4  1  0.336  0.670  0.592  1.0
  Li  Li5  1  0.330  0.664  0.092  1.0
  Li  Li6  1  0.311  0.311  0.233  1.0
  Li  Li7  1  0.387  0.387  0.873  1.0
  Li  Li8  1  0.613  0.613  0.373  1.0
  Li  Li9  1  0.304  0.994  0.731  1.0
  Li  Li10  1  0.689  0.689  0.733  1.0
  Li  Li11  1  0.390  1.000  0.373  1.0
  Li  Li12  1  0.664  0.330  0.092  1.0
  Li  Li13  1  0.670  0.336  0.592  1.0
  Li  Li14  1  0.610  0.000  0.873  1.0
  Li  Li15  1  0.696  0.006  0.231  1.0
  Fe  Fe16  1  0.997  0.997  0.006  1.0
  Fe  Fe17  1  0.003  0.003  0.506  1.0
  O  O18  1  0.010  0.688  0.050  1.0
  O  O19  1  0.990  0.312  0.550  1.0
  O  O20  1  0.333  0.665  0.784  1.0
  O  O21  1  0.996  0.996  0.831  1.0
  O  O22  1  0.004  0.004  0.331  1.0
  O  O23  1  0.335  0.667  0.284  1.0
  O  O24  1  0.314  0.314  0.053  1.0
  O  O25  1  0.312  0.990  0.550  1.0
  O  O26  1  0.686  0.686  0.553  1.0
  O  O27  1  0.667  0.335  0.284  1.0
  O  O28  1  0.665  0.333  0.784  1.0
  O  O29  1  0.688  0.010  0.050  1.0
[/CIF]
.