The compound described by Li3Fe3SbO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Sb(1) is bonded to six equivalent O(2) atoms to form SbO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li2Fe2Sb square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Sb(1) atom to form OLi2Fe2Sb square pyramids that share corners with nine equivalent O(2)Li2Fe2Sb square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2Fe2Sb square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   6.110
_cell_length_c   6.110
_cell_angle_alpha   59.819
_cell_angle_beta   59.819
_cell_angle_gamma   59.819
_symmetry_Int_Tables_number   1
_cell_volume   160.618
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.259  0.259  0.259  1.0
  O  O8  1  0.243  0.767  0.767  1.0
  O  O9  1  0.767  0.767  0.243  1.0
  O  O10  1  0.741  0.741  0.741  1.0
  O  O11  1  0.767  0.243  0.767  1.0
  O  O12  1  0.757  0.233  0.233  1.0
  O  O13  1  0.233  0.233  0.757  1.0
  O  O14  1  0.233  0.757  0.233  1.0
[/CIF]
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The compound described by Li3Fe3SbO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Sb(1) is bonded to six equivalent O(2) atoms to form SbO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li2Fe2Sb square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Sb(1) atom to form OLi2Fe2Sb square pyramids that share corners with nine equivalent O(2)Li2Fe2Sb square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2Fe2Sb square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   6.110
_cell_length_c   6.110
_cell_angle_alpha   59.819
_cell_angle_beta   59.819
_cell_angle_gamma   59.819
_symmetry_Int_Tables_number   1
_cell_volume   160.618
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  Fe  Fe4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  Sb  Sb6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.259  0.259  0.259  1.0
  O  O8  1  0.243  0.767  0.767  1.0
  O  O9  1  0.767  0.767  0.243  1.0
  O  O10  1  0.741  0.741  0.741  1.0
  O  O11  1  0.767  0.243  0.767  1.0
  O  O12  1  0.757  0.233  0.233  1.0
  O  O13  1  0.233  0.233  0.757  1.0
  O  O14  1  0.233  0.757  0.233  1.0
[/CIF]
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