The material described by Li2CrNiO4 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. 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 Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Ni(1) atoms to form OLi3CrNi2 octahedra that share corners with six equivalent O(1)Li3CrNi2 octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with eight equivalent O(2)Li3Cr2Ni 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), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, and edges with eight equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.848
_cell_length_b   5.848
_cell_length_c   5.848
_cell_angle_alpha   120.216
_cell_angle_beta   119.998
_cell_angle_gamma   89.815
_symmetry_Int_Tables_number   1
_cell_volume   141.199
_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  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.747  0.762  0.984  1.0
  O  O9  1  0.751  0.232  0.981  1.0
  O  O10  1  0.278  0.762  0.516  1.0
  O  O11  1  0.751  0.770  0.519  1.0
  O  O12  1  0.249  0.230  0.481  1.0
  O  O13  1  0.722  0.238  0.484  1.0
  O  O14  1  0.249  0.768  0.019  1.0
  O  O15  1  0.253  0.238  0.016  1.0
[/CIF]
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The material described by Li2CrNiO4 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. 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 Cr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Ni(1) atoms to form OLi3CrNi2 octahedra that share corners with six equivalent O(1)Li3CrNi2 octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with eight equivalent O(2)Li3Cr2Ni 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), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with six equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, and edges with eight equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.848
_cell_length_b   5.848
_cell_length_c   5.848
_cell_angle_alpha   120.216
_cell_angle_beta   119.998
_cell_angle_gamma   89.815
_symmetry_Int_Tables_number   1
_cell_volume   141.199
_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  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.747  0.762  0.984  1.0
  O  O9  1  0.751  0.232  0.981  1.0
  O  O10  1  0.278  0.762  0.516  1.0
  O  O11  1  0.751  0.770  0.519  1.0
  O  O12  1  0.249  0.230  0.481  1.0
  O  O13  1  0.722  0.238  0.484  1.0
  O  O14  1  0.249  0.768  0.019  1.0
  O  O15  1  0.253  0.238  0.016  1.0
[/CIF]
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