The material described by Li4Fe5SbO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Sb(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. Sb(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form SbO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(2), and one Sb(1) atom to form distorted OLiFe2Sb trigonal pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with five equivalent O(1)LiFe2Sb trigonal pyramids, and edges with two equivalent O(1)LiFe2Sb trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with two equivalent O(3)Li2Fe3 square pyramids, corners with three equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe2Sb trigonal pyramids, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with four equivalent O(2)Li2Fe3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with four equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe2Sb trigonal pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid, and edges with six equivalent O(2)Li2Fe3 square pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(2) and one Sb(1) atom. is represented by the CIF file [CIF]
data_Li4Fe5SbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.199
_cell_length_c   10.419
_cell_angle_alpha   87.879
_cell_angle_beta   87.879
_cell_angle_gamma   120.151
_symmetry_Int_Tables_number   1
_cell_volume   242.884
_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  0.473  0.136  0.714  1.0
  Li  Li1  1  0.864  0.527  0.286  1.0
  Li  Li2  1  0.136  0.473  0.714  1.0
  Li  Li3  1  0.527  0.864  0.286  1.0
  Fe  Fe4  1  0.837  0.163  0.500  1.0
  Fe  Fe5  1  0.665  0.335  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.335  0.665  0.000  1.0
  Fe  Fe8  1  0.163  0.837  0.500  1.0
  Sb  Sb9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.645  0.985  0.097  1.0
  O  O11  1  0.015  0.355  0.903  1.0
  O  O12  1  0.527  0.182  0.392  1.0
  O  O13  1  0.818  0.473  0.608  1.0
  O  O14  1  0.163  0.163  0.608  1.0
  O  O15  1  0.327  0.327  0.093  1.0
  O  O16  1  0.673  0.673  0.907  1.0
  O  O17  1  0.837  0.837  0.392  1.0
  O  O18  1  0.182  0.527  0.392  1.0
  O  O19  1  0.473  0.818  0.608  1.0
  O  O20  1  0.985  0.645  0.097  1.0
  O  O21  1  0.355  0.015  0.903  1.0
[/CIF]
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The material described by Li4Fe5SbO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Sb(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing FeO6 octahedra. Sb(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form SbO6 octahedra that share edges with six equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(2), and one Sb(1) atom to form distorted OLiFe2Sb trigonal pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with two equivalent O(2)Li2Fe3 square pyramids, corners with five equivalent O(1)LiFe2Sb trigonal pyramids, and edges with two equivalent O(1)LiFe2Sb trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share corners with two equivalent O(3)Li2Fe3 square pyramids, corners with three equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe2Sb trigonal pyramids, edges with three equivalent O(3)Li2Fe3 square pyramids, and edges with four equivalent O(2)Li2Fe3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(3), and two equivalent Fe(1) atoms to form OLi2Fe3 square pyramids that share  a cornercorner with one O(3)Li2Fe3 square pyramid, corners with four equivalent O(2)Li2Fe3 square pyramids, corners with two equivalent O(1)LiFe2Sb trigonal pyramids,  an edgeedge with one O(3)Li2Fe3 square pyramid, and edges with six equivalent O(2)Li2Fe3 square pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(2) and one Sb(1) atom. is represented by the CIF file [CIF]
data_Li4Fe5SbO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.199
_cell_length_b   5.199
_cell_length_c   10.419
_cell_angle_alpha   87.879
_cell_angle_beta   87.879
_cell_angle_gamma   120.151
_symmetry_Int_Tables_number   1
_cell_volume   242.884
_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  0.473  0.136  0.714  1.0
  Li  Li1  1  0.864  0.527  0.286  1.0
  Li  Li2  1  0.136  0.473  0.714  1.0
  Li  Li3  1  0.527  0.864  0.286  1.0
  Fe  Fe4  1  0.837  0.163  0.500  1.0
  Fe  Fe5  1  0.665  0.335  0.000  1.0
  Fe  Fe6  1  0.500  0.500  0.500  1.0
  Fe  Fe7  1  0.335  0.665  0.000  1.0
  Fe  Fe8  1  0.163  0.837  0.500  1.0
  Sb  Sb9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.645  0.985  0.097  1.0
  O  O11  1  0.015  0.355  0.903  1.0
  O  O12  1  0.527  0.182  0.392  1.0
  O  O13  1  0.818  0.473  0.608  1.0
  O  O14  1  0.163  0.163  0.608  1.0
  O  O15  1  0.327  0.327  0.093  1.0
  O  O16  1  0.673  0.673  0.907  1.0
  O  O17  1  0.837  0.837  0.392  1.0
  O  O18  1  0.182  0.527  0.392  1.0
  O  O19  1  0.473  0.818  0.608  1.0
  O  O20  1  0.985  0.645  0.097  1.0
  O  O21  1  0.355  0.015  0.903  1.0
[/CIF]
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