The crystal structure described by Li2ZnTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Ti(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ti(1) and one Zn(1) atom to form distorted OTi3Zn trigonal pyramids that share corners with three equivalent O(2)LiTi2Zn trigonal pyramids, corners with six equivalent O(4)Li2Ti2 trigonal pyramids, and edges with three equivalent O(2)LiTi2Zn trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Zn(1) atom to form distorted OLiTi2Zn trigonal pyramids that share  a cornercorner with one O(1)Ti3Zn trigonal pyramid, corners with two equivalent O(2)LiTi2Zn trigonal pyramids, corners with seven equivalent O(4)Li2Ti2 trigonal pyramids,  an edgeedge with one O(1)Ti3Zn trigonal pyramid, and edges with two equivalent O(2)LiTi2Zn trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(1)Ti3Zn trigonal pyramids, corners with seven equivalent O(2)LiTi2Zn trigonal pyramids, and edges with two equivalent O(4)Li2Ti2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Ti3ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.964
_cell_length_b   5.964
_cell_length_c   5.964
_cell_angle_alpha   60.216
_cell_angle_beta   60.216
_cell_angle_gamma   60.216
_symmetry_Int_Tables_number   1
_cell_volume   150.749
_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  0.626  0.626  0.626  1.0
  Li  Li1  1  0.246  0.246  0.246  1.0
  Ti  Ti2  1  0.623  0.132  0.623  1.0
  Ti  Ti3  1  0.132  0.623  0.623  1.0
  Ti  Ti4  1  0.623  0.623  0.132  1.0
  Zn  Zn5  1  0.008  0.008  0.008  1.0
  O  O6  1  0.867  0.867  0.867  1.0
  O  O7  1  0.872  0.413  0.872  1.0
  O  O8  1  0.413  0.872  0.872  1.0
  O  O9  1  0.872  0.872  0.413  1.0
  O  O10  1  0.385  0.385  0.385  1.0
  O  O11  1  0.376  0.833  0.376  1.0
  O  O12  1  0.833  0.376  0.376  1.0
  O  O13  1  0.376  0.376  0.833  1.0
[/CIF]
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The crystal structure described by Li2ZnTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Ti(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(4) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. Ti(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ti(1) and one Zn(1) atom to form distorted OTi3Zn trigonal pyramids that share corners with three equivalent O(2)LiTi2Zn trigonal pyramids, corners with six equivalent O(4)Li2Ti2 trigonal pyramids, and edges with three equivalent O(2)LiTi2Zn trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Ti(1), and one Zn(1) atom to form distorted OLiTi2Zn trigonal pyramids that share  a cornercorner with one O(1)Ti3Zn trigonal pyramid, corners with two equivalent O(2)LiTi2Zn trigonal pyramids, corners with seven equivalent O(4)Li2Ti2 trigonal pyramids,  an edgeedge with one O(1)Ti3Zn trigonal pyramid, and edges with two equivalent O(2)LiTi2Zn trigonal pyramids. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), and two equivalent Ti(1) atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with two equivalent O(4)Li2Ti2 trigonal pyramids, corners with two equivalent O(1)Ti3Zn trigonal pyramids, corners with seven equivalent O(2)LiTi2Zn trigonal pyramids, and edges with two equivalent O(4)Li2Ti2 trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Ti3ZnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.964
_cell_length_b   5.964
_cell_length_c   5.964
_cell_angle_alpha   60.216
_cell_angle_beta   60.216
_cell_angle_gamma   60.216
_symmetry_Int_Tables_number   1
_cell_volume   150.749
_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  0.626  0.626  0.626  1.0
  Li  Li1  1  0.246  0.246  0.246  1.0
  Ti  Ti2  1  0.623  0.132  0.623  1.0
  Ti  Ti3  1  0.132  0.623  0.623  1.0
  Ti  Ti4  1  0.623  0.623  0.132  1.0
  Zn  Zn5  1  0.008  0.008  0.008  1.0
  O  O6  1  0.867  0.867  0.867  1.0
  O  O7  1  0.872  0.413  0.872  1.0
  O  O8  1  0.413  0.872  0.872  1.0
  O  O9  1  0.872  0.872  0.413  1.0
  O  O10  1  0.385  0.385  0.385  1.0
  O  O11  1  0.376  0.833  0.376  1.0
  O  O12  1  0.833  0.376  0.376  1.0
  O  O13  1  0.376  0.376  0.833  1.0
[/CIF]
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