The crystal structure described by LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Zr site, Zr(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(1), and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Zr(2), and two equivalent Zr(1) atoms to form corner-sharing OLiZr3 tetrahedra. is represented by the CIF card [CIF]
data_LiZr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   6.104
_cell_length_c   10.867
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.675
_cell_formula_units_Z   4
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  0.941  0.750  0.602  1.0
  Li  Li1  1  0.559  0.750  0.102  1.0
  Li  Li2  1  0.441  0.250  0.898  1.0
  Li  Li3  1  0.059  0.250  0.398  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.978  0.250  0.721  1.0
  Zr  Zr7  1  0.522  0.250  0.221  1.0
  Zr  Zr8  1  0.500  0.000  0.500  1.0
  Zr  Zr9  1  0.500  0.500  0.500  1.0
  Zr  Zr10  1  0.478  0.750  0.779  1.0
  Zr  Zr11  1  0.022  0.750  0.279  1.0
  O  O12  1  0.785  0.750  0.436  1.0
  O  O13  1  0.730  0.987  0.671  1.0
  O  O14  1  0.730  0.513  0.671  1.0
  O  O15  1  0.703  0.250  0.395  1.0
  O  O16  1  0.797  0.250  0.895  1.0
  O  O17  1  0.770  0.987  0.171  1.0
  O  O18  1  0.770  0.513  0.171  1.0
  O  O19  1  0.715  0.750  0.936  1.0
  O  O20  1  0.285  0.250  0.064  1.0
  O  O21  1  0.230  0.013  0.829  1.0
  O  O22  1  0.230  0.487  0.829  1.0
  O  O23  1  0.203  0.750  0.105  1.0
  O  O24  1  0.297  0.750  0.605  1.0
  O  O25  1  0.270  0.013  0.329  1.0
  O  O26  1  0.270  0.487  0.329  1.0
  O  O27  1  0.215  0.250  0.564  1.0
[/CIF]
.
The crystal structure described by LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), and two equivalent O(2) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Zr site, Zr(2) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(2), and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Zr(1), and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Zr(2), and two equivalent Zr(1) atoms to form corner-sharing OLiZr3 tetrahedra. is represented by the CIF card [CIF]
data_LiZr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   6.104
_cell_length_c   10.867
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   342.675
_cell_formula_units_Z   4
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  0.941  0.750  0.602  1.0
  Li  Li1  1  0.559  0.750  0.102  1.0
  Li  Li2  1  0.441  0.250  0.898  1.0
  Li  Li3  1  0.059  0.250  0.398  1.0
  Zr  Zr4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.000  0.500  0.000  1.0
  Zr  Zr6  1  0.978  0.250  0.721  1.0
  Zr  Zr7  1  0.522  0.250  0.221  1.0
  Zr  Zr8  1  0.500  0.000  0.500  1.0
  Zr  Zr9  1  0.500  0.500  0.500  1.0
  Zr  Zr10  1  0.478  0.750  0.779  1.0
  Zr  Zr11  1  0.022  0.750  0.279  1.0
  O  O12  1  0.785  0.750  0.436  1.0
  O  O13  1  0.730  0.987  0.671  1.0
  O  O14  1  0.730  0.513  0.671  1.0
  O  O15  1  0.703  0.250  0.395  1.0
  O  O16  1  0.797  0.250  0.895  1.0
  O  O17  1  0.770  0.987  0.171  1.0
  O  O18  1  0.770  0.513  0.171  1.0
  O  O19  1  0.715  0.750  0.936  1.0
  O  O20  1  0.285  0.250  0.064  1.0
  O  O21  1  0.230  0.013  0.829  1.0
  O  O22  1  0.230  0.487  0.829  1.0
  O  O23  1  0.203  0.750  0.105  1.0
  O  O24  1  0.297  0.750  0.605  1.0
  O  O25  1  0.270  0.013  0.329  1.0
  O  O26  1  0.270  0.487  0.329  1.0
  O  O27  1  0.215  0.250  0.564  1.0
[/CIF]
.