The material described by Li3WFe3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. W(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form WO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(2)Li2Fe2W square pyramids, and edges with eight equivalent O(3)Li2Fe2W square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2), one W(1), and two equivalent Fe(2) atoms to form OLi2Fe2W square pyramids that share corners with four equivalent O(3)Li2Fe2W square pyramids, corners with five equivalent O(2)Li2Fe2W square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(3)Li2Fe2W square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one W(1), one Fe(1), and one Fe(2) atom to form OLi2Fe2W square pyramids that share corners with two equivalent O(2)Li2Fe2W square pyramids, corners with seven equivalent O(3)Li2Fe2W square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li2Fe2W square pyramids, and edges with two equivalent O(3)Li2Fe2W square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.097
_cell_length_b   6.097
_cell_length_c   6.106
_cell_angle_alpha   61.232
_cell_angle_beta   61.232
_cell_angle_gamma   60.271
_symmetry_Int_Tables_number   1
_cell_volume   163.764
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  W  W6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.274  0.274  0.742  1.0
  O  O8  1  0.777  0.777  0.723  1.0
  O  O9  1  0.230  0.759  0.281  1.0
  O  O10  1  0.726  0.726  0.258  1.0
  O  O11  1  0.759  0.230  0.281  1.0
  O  O12  1  0.223  0.223  0.277  1.0
  O  O13  1  0.770  0.241  0.719  1.0
  O  O14  1  0.241  0.770  0.719  1.0
[/CIF]
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The material described by Li3WFe3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. W(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form WO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent W(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Fe(1), and two equivalent Fe(2) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(2)Li2Fe2W square pyramids, and edges with eight equivalent O(3)Li2Fe2W square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(2), one W(1), and two equivalent Fe(2) atoms to form OLi2Fe2W square pyramids that share corners with four equivalent O(3)Li2Fe2W square pyramids, corners with five equivalent O(2)Li2Fe2W square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(3)Li2Fe2W square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one W(1), one Fe(1), and one Fe(2) atom to form OLi2Fe2W square pyramids that share corners with two equivalent O(2)Li2Fe2W square pyramids, corners with seven equivalent O(3)Li2Fe2W square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li2Fe2W square pyramids, and edges with two equivalent O(3)Li2Fe2W square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe3WO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.097
_cell_length_b   6.097
_cell_length_c   6.106
_cell_angle_alpha   61.232
_cell_angle_beta   61.232
_cell_angle_gamma   60.271
_symmetry_Int_Tables_number   1
_cell_volume   163.764
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  W  W6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.274  0.274  0.742  1.0
  O  O8  1  0.777  0.777  0.723  1.0
  O  O9  1  0.230  0.759  0.281  1.0
  O  O10  1  0.726  0.726  0.258  1.0
  O  O11  1  0.759  0.230  0.281  1.0
  O  O12  1  0.223  0.223  0.277  1.0
  O  O13  1  0.770  0.241  0.719  1.0
  O  O14  1  0.241  0.770  0.719  1.0
[/CIF]
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