The crystal structure described by Li3Fe3TeO8 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), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Te(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 6-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Te(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 6-10°. Te(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li2Fe2Te square pyramids, and edges with eight equivalent O(2)Li2Fe2Te square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Te(1) atom to form OLi2Fe2Te square pyramids that share corners with two equivalent O(3)Li2Fe2Te square pyramids, corners with seven equivalent O(2)Li2Fe2Te square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li2Fe2Te square pyramids, and edges with two equivalent O(3)Li2Fe2Te square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Te(1) atom to form OLi2Fe2Te square pyramids that share corners with four equivalent O(2)Li2Fe2Te square pyramids, corners with five equivalent O(3)Li2Fe2Te square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2Fe2Te square pyramids. is represented by the CIF file [CIF]
data_Li3Fe3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.089
_cell_length_b   6.089
_cell_length_c   6.104
_cell_angle_alpha   61.306
_cell_angle_beta   61.306
_cell_angle_gamma   60.440
_symmetry_Int_Tables_number   1
_cell_volume   163.663
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Te  Te6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.729  0.729  0.253  1.0
  O  O8  1  0.235  0.772  0.720  1.0
  O  O9  1  0.772  0.235  0.720  1.0
  O  O10  1  0.271  0.271  0.747  1.0
  O  O11  1  0.222  0.222  0.280  1.0
  O  O12  1  0.765  0.228  0.280  1.0
  O  O13  1  0.228  0.765  0.280  1.0
  O  O14  1  0.778  0.778  0.720  1.0
[/CIF]
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The crystal structure described by Li3Fe3TeO8 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), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Te(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 6-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Te(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 6-10°. Te(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Fe(2), and two equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra, edges with four equivalent O(3)Li2Fe2Te square pyramids, and edges with eight equivalent O(2)Li2Fe2Te square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), and one Te(1) atom to form OLi2Fe2Te square pyramids that share corners with two equivalent O(3)Li2Fe2Te square pyramids, corners with seven equivalent O(2)Li2Fe2Te square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, edges with two equivalent O(2)Li2Fe2Te square pyramids, and edges with two equivalent O(3)Li2Fe2Te square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Fe(1), and one Te(1) atom to form OLi2Fe2Te square pyramids that share corners with four equivalent O(2)Li2Fe2Te square pyramids, corners with five equivalent O(3)Li2Fe2Te square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2Fe2Te square pyramids. is represented by the CIF file [CIF]
data_Li3Fe3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.089
_cell_length_b   6.089
_cell_length_c   6.104
_cell_angle_alpha   61.306
_cell_angle_beta   61.306
_cell_angle_gamma   60.440
_symmetry_Int_Tables_number   1
_cell_volume   163.663
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Te  Te6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.729  0.729  0.253  1.0
  O  O8  1  0.235  0.772  0.720  1.0
  O  O9  1  0.772  0.235  0.720  1.0
  O  O10  1  0.271  0.271  0.747  1.0
  O  O11  1  0.222  0.222  0.280  1.0
  O  O12  1  0.765  0.228  0.280  1.0
  O  O13  1  0.228  0.765  0.280  1.0
  O  O14  1  0.778  0.778  0.720  1.0
[/CIF]
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