The compound described by Li2CrCuO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma 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 six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(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 are 4°. 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 six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(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 are 4°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Cu(1) atom to form OLi3Cr2Cu octahedra that share corners with six equivalent O(1)Li3Cr2Cu octahedra, edges with four equivalent O(1)Li3Cr2Cu octahedra, and edges with eight equivalent O(2)Li3CrCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cu(1) atoms to form OLi3CrCu2 octahedra that share corners with six equivalent O(2)Li3CrCu2 octahedra, edges with four equivalent O(2)Li3CrCu2 octahedra, and edges with eight equivalent O(1)Li3Cr2Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2CrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   5.884
_cell_angle_alpha   119.938
_cell_angle_beta   119.938
_cell_angle_gamma   90.171
_symmetry_Int_Tables_number   1
_cell_volume   144.628
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.245  0.755  0.016  1.0
  O  O9  1  0.248  0.227  0.488  1.0
  O  O10  1  0.245  0.755  0.484  1.0
  O  O11  1  0.773  0.752  0.012  1.0
  O  O12  1  0.227  0.248  0.988  1.0
  O  O13  1  0.755  0.245  0.516  1.0
  O  O14  1  0.752  0.773  0.512  1.0
  O  O15  1  0.755  0.245  0.984  1.0
[/CIF]
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The compound described by Li2CrCuO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma 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 six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(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 are 4°. 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 six equivalent Cu(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(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 are 4°. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Cu(1) atom to form OLi3Cr2Cu octahedra that share corners with six equivalent O(1)Li3Cr2Cu octahedra, edges with four equivalent O(1)Li3Cr2Cu octahedra, and edges with eight equivalent O(2)Li3CrCu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Cu(1) atoms to form OLi3CrCu2 octahedra that share corners with six equivalent O(2)Li3CrCu2 octahedra, edges with four equivalent O(2)Li3CrCu2 octahedra, and edges with eight equivalent O(1)Li3Cr2Cu octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2CrCuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   5.884
_cell_angle_alpha   119.938
_cell_angle_beta   119.938
_cell_angle_gamma   90.171
_symmetry_Int_Tables_number   1
_cell_volume   144.628
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.000  0.500  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.245  0.755  0.016  1.0
  O  O9  1  0.248  0.227  0.488  1.0
  O  O10  1  0.245  0.755  0.484  1.0
  O  O11  1  0.773  0.752  0.012  1.0
  O  O12  1  0.227  0.248  0.988  1.0
  O  O13  1  0.755  0.245  0.516  1.0
  O  O14  1  0.752  0.773  0.512  1.0
  O  O15  1  0.755  0.245  0.984  1.0
[/CIF]
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