The crystal structure described by Li2TiCuO4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), 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 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(1), two equivalent Li(2), two equivalent Ti(1), and one Cu(1) atom to form distorted OLi3Ti2Cu octahedra that share corners with six equivalent O(2)Li3Ti2Cu octahedra, corners with four 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 octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2TiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.168
_cell_length_b   6.168
_cell_length_c   6.168
_cell_angle_alpha   124.665
_cell_angle_beta   124.035
_cell_angle_gamma   82.618
_symmetry_Int_Tables_number   1
_cell_volume   153.625
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.800  0.782  0.017  1.0
  O  O9  1  0.267  0.781  0.014  1.0
  O  O10  1  0.265  0.782  0.483  1.0
  O  O11  1  0.267  0.253  0.486  1.0
  O  O12  1  0.733  0.747  0.514  1.0
  O  O13  1  0.735  0.218  0.517  1.0
  O  O14  1  0.733  0.219  0.986  1.0
  O  O15  1  0.200  0.218  0.983  1.0
[/CIF]
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The crystal structure described by Li2TiCuO4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-17°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), 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 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(1), two equivalent Li(2), two equivalent Ti(1), and one Cu(1) atom to form distorted OLi3Ti2Cu octahedra that share corners with six equivalent O(2)Li3Ti2Cu octahedra, corners with four 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 octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2TiCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.168
_cell_length_b   6.168
_cell_length_c   6.168
_cell_angle_alpha   124.665
_cell_angle_beta   124.035
_cell_angle_gamma   82.618
_symmetry_Int_Tables_number   1
_cell_volume   153.625
_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  0.500  0.000  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Ti  Ti4  1  0.500  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.800  0.782  0.017  1.0
  O  O9  1  0.267  0.781  0.014  1.0
  O  O10  1  0.265  0.782  0.483  1.0
  O  O11  1  0.267  0.253  0.486  1.0
  O  O12  1  0.733  0.747  0.514  1.0
  O  O13  1  0.735  0.218  0.517  1.0
  O  O14  1  0.733  0.219  0.986  1.0
  O  O15  1  0.200  0.218  0.983  1.0
[/CIF]
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