data_Li2TiCrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   2.95
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   109.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCrO4
_chemical_formula_sum   'Li2 Ti1 Cr1 O4'
_cell_volume   74.14
_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  0.54  0.48  0.0  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.14  0.48  0.47  1.0
  Cr  Cr3  1  0.69  0.0  0.47  1.0
  O  O4  1  0.52  0.48  0.6  1.0
  O  O5  1  0.99  0.0  0.61  1.0
  O  O6  1  0.86  0.48  0.33  1.0
  O  O7  1  0.39  0.0  0.32  1.0

data_Li2TiCrO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.09
_cell_length_c   5.22
_cell_angle_alpha   109.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiCrO4
_chemical_formula_sum   'Li2 Ti1 Cr1 O4'
_cell_volume   74.14
_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  0.0  0.0  0.0  1.0
  Li  Li1  1  0.52  0.46  0.0  1.0
  Ti  Ti2  1  0.52  0.86  0.53  1.0
  Cr  Cr3  1  0.0  0.31  0.53  1.0
  O  O4  1  0.0  0.01  0.39  1.0
  O  O5  1  0.0  0.61  0.68  1.0
  O  O6  1  0.52  0.14  0.67  1.0
  O  O7  1  0.52  0.48  0.4  1.0

Li Li Ti Cr O O O O
Li2TiCrO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one O(1) and one O(3) atom. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(3) bond length is 1.94 Å. In the second Li site, Li(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(4) bond length is 2.13 Å. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. The Ti(1)-O(1) bond length is 1.80 Å. The Ti(1)-O(3) bond length is 1.38 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Ti(1)-O(2) bond length. There is one shorter (2.18 Å) and one longer (2.27 Å) Ti(1)-O(4) bond length. Cr(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Cr(1)-O(2) bond length is 1.47 Å. The Cr(1)-O(4) bond length is 1.47 Å. There is one shorter (1.90 Å) and one longer (2.01 Å) Cr(1)-O(1) bond length. There is one shorter (1.90 Å) and one longer (2.01 Å) Cr(1)-O(3) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), and two equivalent Cr(1) atoms to form distorted OLiTiCr2 tetrahedra that share corners with two equivalent O(1)LiTiCr2 tetrahedra and corners with four equivalent O(2)LiTi2Cr tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Ti(1), and one Cr(1) atom to form distorted OLiTi2Cr tetrahedra that share corners with two equivalent O(2)LiTi2Cr tetrahedra and corners with four equivalent O(1)LiTiCr2 tetrahedra. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Ti(1), and two equivalent Cr(1) atoms. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(2), two equivalent Ti(1), and one Cr(1) atom.