The compound described by Li2Fe3BiO8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Bi(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Bi(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li2Fe3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.077
_cell_length_b   6.077
_cell_length_c   6.266
_cell_angle_alpha   90.087
_cell_angle_beta   118.987
_cell_angle_gamma   119.923
_symmetry_Int_Tables_number   1
_cell_volume   166.163
_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
  Bi  Bi0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.001  1.0
  Fe  Fe2  1  0.499  0.499  0.000  1.0
  Fe  Fe3  1  1.000  0.499  0.999  1.0
  Li  Li4  1  0.261  0.130  0.391  1.0
  Li  Li5  1  0.739  0.869  0.609  1.0
  O  O6  1  0.465  0.733  0.197  1.0
  O  O7  1  0.536  0.268  0.803  1.0
  O  O8  1  0.978  0.256  0.234  1.0
  O  O9  1  0.978  0.722  0.233  1.0
  O  O10  1  0.511  0.255  0.233  1.0
  O  O11  1  0.489  0.745  0.767  1.0
  O  O12  1  0.022  0.277  0.767  1.0
  O  O13  1  0.022  0.744  0.766  1.0
[/CIF]
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The compound described by Li2Fe3BiO8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Bi(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Bi(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Bi(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_Li2Fe3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.077
_cell_length_b   6.077
_cell_length_c   6.266
_cell_angle_alpha   90.087
_cell_angle_beta   118.987
_cell_angle_gamma   119.923
_symmetry_Int_Tables_number   1
_cell_volume   166.163
_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
  Bi  Bi0  1  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.001  1.0
  Fe  Fe2  1  0.499  0.499  0.000  1.0
  Fe  Fe3  1  1.000  0.499  0.999  1.0
  Li  Li4  1  0.261  0.130  0.391  1.0
  Li  Li5  1  0.739  0.869  0.609  1.0
  O  O6  1  0.465  0.733  0.197  1.0
  O  O7  1  0.536  0.268  0.803  1.0
  O  O8  1  0.978  0.256  0.234  1.0
  O  O9  1  0.978  0.722  0.233  1.0
  O  O10  1  0.511  0.255  0.233  1.0
  O  O11  1  0.489  0.745  0.767  1.0
  O  O12  1  0.022  0.277  0.767  1.0
  O  O13  1  0.022  0.744  0.766  1.0
[/CIF]
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