The material described by Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cu(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Cu(1) atoms to form distorted OLi2TiCu2 square pyramids that share corners with four O(2,2)Li3Ti2Cu octahedra; corners with five equivalent O(1)Li2TiCu2 square pyramids; edges with four equivalent O(2)Li3Ti2Cu octahedra; and edges with four equivalent O(1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles are 80°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cu(1) atom to form OLi3Ti2Cu octahedra that share corners with six O(2,2)Li3Ti2Cu octahedra; corners with four O(1,1)Li2TiCu2 square pyramids; edges with four equivalent O(2)Li3Ti2Cu octahedra; and edges with four equivalent O(1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Cu(1) atoms to form distorted OLi2TiCu2 square pyramids that share corners with four equivalent O(2)Li3Ti2Cu octahedra; corners with five O(1,1)Li2TiCu2 square pyramids; edges with four O(2,2)Li3Ti2Cu octahedra; and edges with four equivalent O(1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles are 80°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cu(1) atom to form OLi3Ti2Cu octahedra that share corners with six O(2,2)Li3Ti2Cu octahedra; corners with four equivalent O(1)Li2TiCu2 square pyramids; edges with four equivalent O(2)Li3Ti2Cu octahedra; and edges with four O(1,1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.466
_cell_length_b   5.466
_cell_length_c   5.466
_cell_angle_alpha   137.251
_cell_angle_beta   137.251
_cell_angle_gamma   62.052
_symmetry_Int_Tables_number   1
_cell_volume   74.364
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.964  0.464  0.500  1.0
  O  O5  1  0.747  0.747  0.000  1.0
  O  O6  1  0.536  0.036  0.500  1.0
  O  O7  1  0.253  0.253  0.000  1.0
[/CIF]
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The material described by Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two O(2,2) and four O(1,1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 2°. Cu(1) is bonded to two equivalent O(2) and four O(1,1) atoms to form distorted CuO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Cu(1) atoms to form distorted OLi2TiCu2 square pyramids that share corners with four O(2,2)Li3Ti2Cu octahedra; corners with five equivalent O(1)Li2TiCu2 square pyramids; edges with four equivalent O(2)Li3Ti2Cu octahedra; and edges with four equivalent O(1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles are 80°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cu(1) atom to form OLi3Ti2Cu octahedra that share corners with six O(2,2)Li3Ti2Cu octahedra; corners with four O(1,1)Li2TiCu2 square pyramids; edges with four equivalent O(2)Li3Ti2Cu octahedra; and edges with four equivalent O(1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(1) is bonded to two equivalent Li(2), one Ti(1), and two equivalent Cu(1) atoms to form distorted OLi2TiCu2 square pyramids that share corners with four equivalent O(2)Li3Ti2Cu octahedra; corners with five O(1,1)Li2TiCu2 square pyramids; edges with four O(2,2)Li3Ti2Cu octahedra; and edges with four equivalent O(1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles are 80°. In the fourth O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Ti(1), and one Cu(1) atom to form OLi3Ti2Cu octahedra that share corners with six O(2,2)Li3Ti2Cu octahedra; corners with four equivalent O(1)Li2TiCu2 square pyramids; edges with four equivalent O(2)Li3Ti2Cu octahedra; and edges with four O(1,1)Li2TiCu2 square pyramids. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2TiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.466
_cell_length_b   5.466
_cell_length_c   5.466
_cell_angle_alpha   137.251
_cell_angle_beta   137.251
_cell_angle_gamma   62.052
_symmetry_Int_Tables_number   1
_cell_volume   74.364
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.964  0.464  0.500  1.0
  O  O5  1  0.747  0.747  0.000  1.0
  O  O6  1  0.536  0.036  0.500  1.0
  O  O7  1  0.253  0.253  0.000  1.0
[/CIF]
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