The material structure described by Li2Ti2FeO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Ti2Fe trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li2Ti2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.221
_cell_length_b   5.221
_cell_length_c   10.410
_cell_angle_alpha   90.014
_cell_angle_beta   89.987
_cell_angle_gamma   120.679
_symmetry_Int_Tables_number   1
_cell_volume   244.037
_cell_formula_units_Z   2
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  0.174  0.674  0.750  1.0
  Li  Li1  1  0.326  0.826  0.250  1.0
  Li  Li2  1  0.674  0.174  0.750  1.0
  Li  Li3  1  0.826  0.326  0.250  1.0
  Ti  Ti4  1  0.160  0.840  0.500  1.0
  Ti  Ti5  1  0.340  0.660  1.000  1.0
  Ti  Ti6  1  0.660  0.340  0.000  1.0
  Ti  Ti7  1  0.840  0.160  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.002  0.634  0.107  1.0
  O  O11  1  0.998  0.366  0.893  1.0
  O  O12  1  0.134  0.502  0.393  1.0
  O  O13  1  0.498  0.866  0.607  1.0
  O  O14  1  0.143  0.143  0.600  1.0
  O  O15  1  0.357  0.357  0.100  1.0
  O  O16  1  0.643  0.643  0.900  1.0
  O  O17  1  0.366  0.998  0.893  1.0
  O  O18  1  0.857  0.857  0.400  1.0
  O  O19  1  0.502  0.134  0.393  1.0
  O  O20  1  0.866  0.498  0.607  1.0
  O  O21  1  0.634  0.002  0.107  1.0
[/CIF]
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The material structure described by Li2Ti2FeO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Ti(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Ti(1), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Ti2Fe trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ti(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_Li2Ti2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.221
_cell_length_b   5.221
_cell_length_c   10.410
_cell_angle_alpha   90.014
_cell_angle_beta   89.987
_cell_angle_gamma   120.679
_symmetry_Int_Tables_number   1
_cell_volume   244.037
_cell_formula_units_Z   2
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  0.174  0.674  0.750  1.0
  Li  Li1  1  0.326  0.826  0.250  1.0
  Li  Li2  1  0.674  0.174  0.750  1.0
  Li  Li3  1  0.826  0.326  0.250  1.0
  Ti  Ti4  1  0.160  0.840  0.500  1.0
  Ti  Ti5  1  0.340  0.660  1.000  1.0
  Ti  Ti6  1  0.660  0.340  0.000  1.0
  Ti  Ti7  1  0.840  0.160  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.002  0.634  0.107  1.0
  O  O11  1  0.998  0.366  0.893  1.0
  O  O12  1  0.134  0.502  0.393  1.0
  O  O13  1  0.498  0.866  0.607  1.0
  O  O14  1  0.143  0.143  0.600  1.0
  O  O15  1  0.357  0.357  0.100  1.0
  O  O16  1  0.643  0.643  0.900  1.0
  O  O17  1  0.366  0.998  0.893  1.0
  O  O18  1  0.857  0.857  0.400  1.0
  O  O19  1  0.502  0.134  0.393  1.0
  O  O20  1  0.866  0.498  0.607  1.0
  O  O21  1  0.634  0.002  0.107  1.0
[/CIF]
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