The crystal structure described by LiLuFeZnO4 crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with six equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Zn(1)O4 tetrahedra. Lu(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LuO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Lu(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-60°. Zn(1) is bonded to one O(3) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Zn(1)O4 tetrahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Li3Zn3 octahedra, corners with three equivalent O(4)Lu3Fe tetrahedra, edges with three equivalent O(2)Li3Zn3 octahedra, and edges with six equivalent O(1)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Zn(1) atoms to form OLi3Zn3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(3)Lu3Zn trigonal pyramids, edges with three equivalent O(1)Li3Fe3 octahedra, and edges with six equivalent O(2)Li3Zn3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded to three equivalent Lu(1) and one Zn(1) atom to form distorted OLu3Zn trigonal pyramids that share corners with three equivalent O(2)Li3Zn3 octahedra, corners with three equivalent O(4)Lu3Fe tetrahedra, corners with six equivalent O(3)Lu3Zn trigonal pyramids, and edges with three equivalent O(4)Lu3Fe tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth O site, O(4) is bonded to three equivalent Lu(1) and one Fe(1) atom to form distorted OLu3Fe tetrahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with six equivalent O(4)Lu3Fe tetrahedra, corners with three equivalent O(3)Lu3Zn trigonal pyramids, and edges with three equivalent O(3)Lu3Zn trigonal pyramids. The corner-sharing octahedral tilt angles are 67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLuZnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.283
_cell_length_b   3.283
_cell_length_c   10.656
_cell_angle_alpha   81.139
_cell_angle_beta   98.861
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.855
_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  0.498  0.502  0.493  1.0
  Lu  Lu1  1  0.001  0.999  0.003  1.0
  Zn  Zn2  1  0.766  0.234  0.297  1.0
  Fe  Fe3  1  0.234  0.766  0.703  1.0
  O  O4  1  0.876  0.124  0.627  1.0
  O  O5  1  0.124  0.876  0.371  1.0
  O  O6  1  0.703  0.297  0.109  1.0
  O  O7  1  0.299  0.701  0.897  1.0
[/CIF]
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The crystal structure described by LiLuFeZnO4 crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with six equivalent Li(1)O6 octahedra, edges with three equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Zn(1)O4 tetrahedra. Lu(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form LuO6 octahedra that share corners with three equivalent Fe(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Lu(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(1) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Fe(1)O4 tetrahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-60°. Zn(1) is bonded to one O(3) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Lu(1)O6 octahedra, corners with six equivalent Zn(1)O4 tetrahedra, and edges with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with three equivalent O(2)Li3Zn3 octahedra, corners with three equivalent O(4)Lu3Fe tetrahedra, edges with three equivalent O(2)Li3Zn3 octahedra, and edges with six equivalent O(1)Li3Fe3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Zn(1) atoms to form OLi3Zn3 octahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with three equivalent O(3)Lu3Zn trigonal pyramids, edges with three equivalent O(1)Li3Fe3 octahedra, and edges with six equivalent O(2)Li3Zn3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third O site, O(3) is bonded to three equivalent Lu(1) and one Zn(1) atom to form distorted OLu3Zn trigonal pyramids that share corners with three equivalent O(2)Li3Zn3 octahedra, corners with three equivalent O(4)Lu3Fe tetrahedra, corners with six equivalent O(3)Lu3Zn trigonal pyramids, and edges with three equivalent O(4)Lu3Fe tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the fourth O site, O(4) is bonded to three equivalent Lu(1) and one Fe(1) atom to form distorted OLu3Fe tetrahedra that share corners with three equivalent O(1)Li3Fe3 octahedra, corners with six equivalent O(4)Lu3Fe tetrahedra, corners with three equivalent O(3)Lu3Zn trigonal pyramids, and edges with three equivalent O(3)Lu3Zn trigonal pyramids. The corner-sharing octahedral tilt angles are 67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiLuZnFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.283
_cell_length_b   3.283
_cell_length_c   10.656
_cell_angle_alpha   81.139
_cell_angle_beta   98.861
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   97.855
_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  0.498  0.502  0.493  1.0
  Lu  Lu1  1  0.001  0.999  0.003  1.0
  Zn  Zn2  1  0.766  0.234  0.297  1.0
  Fe  Fe3  1  0.234  0.766  0.703  1.0
  O  O4  1  0.876  0.124  0.627  1.0
  O  O5  1  0.124  0.876  0.371  1.0
  O  O6  1  0.703  0.297  0.109  1.0
  O  O7  1  0.299  0.701  0.897  1.0
[/CIF]
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