The compound described by Li2Ti3BiO8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. Bi(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ti(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Li2Ti3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   6.686
_cell_length_c   6.686
_cell_angle_alpha   53.410
_cell_angle_beta   53.410
_cell_angle_gamma   53.410
_symmetry_Int_Tables_number   1
_cell_volume   178.755
_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  0.094  0.094  0.094  1.0
  Li  Li1  1  0.906  0.906  0.906  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Bi  Bi5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.710  0.244  0.244  1.0
  O  O7  1  0.244  0.244  0.710  1.0
  O  O8  1  0.727  0.727  0.727  1.0
  O  O9  1  0.244  0.710  0.244  1.0
  O  O10  1  0.756  0.290  0.756  1.0
  O  O11  1  0.273  0.273  0.273  1.0
  O  O12  1  0.756  0.756  0.290  1.0
  O  O13  1  0.290  0.756  0.756  1.0
[/CIF]
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The compound described by Li2Ti3BiO8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing TiO6 octahedra. Bi(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ti(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Li2Ti3BiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   6.686
_cell_length_c   6.686
_cell_angle_alpha   53.410
_cell_angle_beta   53.410
_cell_angle_gamma   53.410
_symmetry_Int_Tables_number   1
_cell_volume   178.755
_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  0.094  0.094  0.094  1.0
  Li  Li1  1  0.906  0.906  0.906  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.500  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Bi  Bi5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.710  0.244  0.244  1.0
  O  O7  1  0.244  0.244  0.710  1.0
  O  O8  1  0.727  0.727  0.727  1.0
  O  O9  1  0.244  0.710  0.244  1.0
  O  O10  1  0.756  0.290  0.756  1.0
  O  O11  1  0.273  0.273  0.273  1.0
  O  O12  1  0.756  0.756  0.290  1.0
  O  O13  1  0.290  0.756  0.756  1.0
[/CIF]
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