The structure described by Li2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   5.247
_cell_length_c   5.385
_cell_angle_alpha   100.902
_cell_angle_beta   100.902
_cell_angle_gamma   118.709
_symmetry_Int_Tables_number   1
_cell_volume   120.756
_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  0.740  0.260  0.250  1.0
  Li  Li1  1  0.260  0.740  0.750  1.0
  Li  Li2  1  0.424  0.576  0.250  1.0
  Li  Li3  1  0.576  0.424  0.750  1.0
  Zr  Zr4  1  0.091  0.909  0.250  1.0
  Zr  Zr5  1  0.909  0.091  0.750  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.692  0.844  0.988  1.0
  O  O8  1  0.844  0.692  0.488  1.0
  O  O9  1  0.308  0.156  0.012  1.0
  O  O10  1  0.156  0.308  0.512  1.0
  O  O11  1  0.500  0.000  0.500  1.0
[/CIF]
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The structure described by Li2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. Zr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Zr(1)O6 octahedra, edges with two equivalent Zr(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OLi4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ZrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   5.247
_cell_length_c   5.385
_cell_angle_alpha   100.902
_cell_angle_beta   100.902
_cell_angle_gamma   118.709
_symmetry_Int_Tables_number   1
_cell_volume   120.756
_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  0.740  0.260  0.250  1.0
  Li  Li1  1  0.260  0.740  0.750  1.0
  Li  Li2  1  0.424  0.576  0.250  1.0
  Li  Li3  1  0.576  0.424  0.750  1.0
  Zr  Zr4  1  0.091  0.909  0.250  1.0
  Zr  Zr5  1  0.909  0.091  0.750  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.692  0.844  0.988  1.0
  O  O8  1  0.844  0.692  0.488  1.0
  O  O9  1  0.308  0.156  0.012  1.0
  O  O10  1  0.156  0.308  0.512  1.0
  O  O11  1  0.500  0.000  0.500  1.0
[/CIF]
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