data_Li2TiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   129.44
_cell_angle_beta   129.44
_cell_angle_gamma   74.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2TiMn2
_chemical_formula_sum   'Li2 Ti1 Mn2'
_cell_volume   70.49
_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  0.88  1.0
  Li  Li1  1  0.0  0.0  0.01  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Mn  Mn2  1  0.0  0.11  0.97  1.0
  Mn  Mn3  1  0.11  0.0  0.97  1.0

data_Li2TiMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   127.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2TiMn2
_chemical_formula_sum   'Li4 Ti2 Mn4'
_cell_volume   140.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.01  1.0
  Li  Li1  2  0.0  0.0  0.88  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Mn  Mn3  4  0.44  0.44  0.86  1.0

Li Li Ti Mn Mn
Li2TiMn2 is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Li2TiMn2 clusters. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Mn(1) atoms. The Li(1)-Ti(1) bond length is 0.60 Å. Both Li(1)-Mn(1) bond lengths are 0.45 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Ti(1) atom. The Li(2)-Ti(1) bond length is 0.06 Å. Ti(1) is bonded in a single-bond geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. Both Ti(1)-Mn(1) bond lengths are 0.66 Å. Mn(1) is bonded in a 2-coordinate geometry to one Li(1) and one Ti(1) atom.