The material described by Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. 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 Zr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with four equivalent Li(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 range from 0-1°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Zr(1), and two equivalent Cu(1) atoms to form OLi3ZrCu2 octahedra that share corners with six equivalent O(1)Li3ZrCu2 octahedra, edges with four equivalent O(1)Li3ZrCu2 octahedra, and edges with eight equivalent O(2)Li3Zr2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Zr(1), and one Cu(1) atom to form OLi3Zr2Cu octahedra that share corners with six equivalent O(2)Li3Zr2Cu octahedra, edges with four equivalent O(2)Li3Zr2Cu octahedra, and edges with eight equivalent O(1)Li3ZrCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ZrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.406
_cell_length_b   5.406
_cell_length_c   5.406
_cell_angle_alpha   133.930
_cell_angle_beta   133.930
_cell_angle_gamma   67.197
_symmetry_Int_Tables_number   1
_cell_volume   80.577
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.987  0.487  0.500  1.0
  O  O5  1  0.253  0.253  0.000  1.0
  O  O6  1  0.513  0.013  0.500  1.0
  O  O7  1  0.747  0.747  0.000  1.0
[/CIF]
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The material described by Li2CuZrO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 two equivalent Cu(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. 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 Zr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. 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(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, edges with four equivalent Li(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 range from 0-1°. Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Zr(1), and two equivalent Cu(1) atoms to form OLi3ZrCu2 octahedra that share corners with six equivalent O(1)Li3ZrCu2 octahedra, edges with four equivalent O(1)Li3ZrCu2 octahedra, and edges with eight equivalent O(2)Li3Zr2Cu octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Zr(1), and one Cu(1) atom to form OLi3Zr2Cu octahedra that share corners with six equivalent O(2)Li3Zr2Cu octahedra, edges with four equivalent O(2)Li3Zr2Cu octahedra, and edges with eight equivalent O(1)Li3ZrCu2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2ZrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.406
_cell_length_b   5.406
_cell_length_c   5.406
_cell_angle_alpha   133.930
_cell_angle_beta   133.930
_cell_angle_gamma   67.197
_symmetry_Int_Tables_number   1
_cell_volume   80.577
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.750  0.250  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.987  0.487  0.500  1.0
  O  O5  1  0.253  0.253  0.000  1.0
  O  O6  1  0.513  0.013  0.500  1.0
  O  O7  1  0.747  0.747  0.000  1.0
[/CIF]
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