The material described by LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. 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 Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Zn(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Zn(1)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Zn(1) atoms to form OLi2Zn2Cr2 octahedra that share corners with six equivalent O(1)Li2Zn2Cr2 octahedra, edges with four equivalent O(1)Li2Zn2Cr2 octahedra, and edges with eight equivalent O(2)LiZn4Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Cr(1), and four equivalent Zn(1) atoms to form OLiZn4Cr octahedra that share corners with six equivalent O(2)LiZn4Cr octahedra, edges with four equivalent O(2)LiZn4Cr octahedra, and edges with eight equivalent O(1)Li2Zn2Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZn2CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.329
_cell_length_b   5.329
_cell_length_c   5.329
_cell_angle_alpha   133.882
_cell_angle_beta   133.882
_cell_angle_gamma   67.273
_symmetry_Int_Tables_number   1
_cell_volume   77.319
_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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.250  0.750  0.500  1.0
  Zn  Zn2  1  0.750  0.250  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.274  0.274  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.726  0.726  0.000  1.0
[/CIF]
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The material described by LiCrZn2O4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. 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 Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with eight equivalent Zn(1)O6 octahedra. The corner-sharing octahedra are not tilted. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Zn(1)O6 octahedra. The corner-sharing octahedra are not tilted. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and two equivalent Zn(1) atoms to form OLi2Zn2Cr2 octahedra that share corners with six equivalent O(1)Li2Zn2Cr2 octahedra, edges with four equivalent O(1)Li2Zn2Cr2 octahedra, and edges with eight equivalent O(2)LiZn4Cr octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Cr(1), and four equivalent Zn(1) atoms to form OLiZn4Cr octahedra that share corners with six equivalent O(2)LiZn4Cr octahedra, edges with four equivalent O(2)LiZn4Cr octahedra, and edges with eight equivalent O(1)Li2Zn2Cr2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZn2CrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.329
_cell_length_b   5.329
_cell_length_c   5.329
_cell_angle_alpha   133.882
_cell_angle_beta   133.882
_cell_angle_gamma   67.273
_symmetry_Int_Tables_number   1
_cell_volume   77.319
_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  0.000  0.000  0.000  1.0
  Zn  Zn1  1  0.250  0.750  0.500  1.0
  Zn  Zn2  1  0.750  0.250  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.274  0.274  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.726  0.726  0.000  1.0
[/CIF]
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