The material described by Li3CrNi3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share 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(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(2)Li2CrNi2 square pyramids, corners with five equivalent O(1)Li2Ni3 square pyramids, edges with four equivalent O(3)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li2CrNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Ni(1), and one Ni(2) atom to form OLi2CrNi2 square pyramids that share corners with two equivalent O(1)Li2Ni3 square pyramids, corners with seven equivalent O(2)Li2CrNi2 square pyramids, edges with four equivalent O(3)Li3CrNi2 octahedra, edges with two equivalent O(2)Li2CrNi2 square pyramids, and edges with two equivalent O(1)Li2Ni3 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Ni(2) atoms to form OLi3CrNi2 octahedra that share corners with six equivalent O(3)Li3CrNi2 octahedra, edges with four equivalent O(1)Li2Ni3 square pyramids, and edges with eight equivalent O(2)Li2CrNi2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3CrNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   5.836
_cell_length_c   5.850
_cell_angle_alpha   60.509
_cell_angle_beta   60.509
_cell_angle_gamma   59.180
_symmetry_Int_Tables_number   1
_cell_volume   141.036
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.275  0.275  0.199  1.0
  O  O8  1  0.260  0.739  0.222  1.0
  O  O9  1  0.768  0.768  0.222  1.0
  O  O10  1  0.739  0.260  0.222  1.0
  O  O11  1  0.261  0.740  0.778  1.0
  O  O12  1  0.232  0.232  0.778  1.0
  O  O13  1  0.740  0.261  0.778  1.0
  O  O14  1  0.725  0.725  0.801  1.0
[/CIF]
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The material described by Li3CrNi3O8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Cr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share 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(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and two equivalent Ni(2) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(2)Li2CrNi2 square pyramids, corners with five equivalent O(1)Li2Ni3 square pyramids, edges with four equivalent O(3)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li2CrNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Ni(1), and one Ni(2) atom to form OLi2CrNi2 square pyramids that share corners with two equivalent O(1)Li2Ni3 square pyramids, corners with seven equivalent O(2)Li2CrNi2 square pyramids, edges with four equivalent O(3)Li3CrNi2 octahedra, edges with two equivalent O(2)Li2CrNi2 square pyramids, and edges with two equivalent O(1)Li2Ni3 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Cr(1), and two equivalent Ni(2) atoms to form OLi3CrNi2 octahedra that share corners with six equivalent O(3)Li3CrNi2 octahedra, edges with four equivalent O(1)Li2Ni3 square pyramids, and edges with eight equivalent O(2)Li2CrNi2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3CrNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   5.836
_cell_length_c   5.850
_cell_angle_alpha   60.509
_cell_angle_beta   60.509
_cell_angle_gamma   59.180
_symmetry_Int_Tables_number   1
_cell_volume   141.036
_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  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.275  0.275  0.199  1.0
  O  O8  1  0.260  0.739  0.222  1.0
  O  O9  1  0.768  0.768  0.222  1.0
  O  O10  1  0.739  0.260  0.222  1.0
  O  O11  1  0.261  0.740  0.778  1.0
  O  O12  1  0.232  0.232  0.778  1.0
  O  O13  1  0.740  0.261  0.778  1.0
  O  O14  1  0.725  0.725  0.801  1.0
[/CIF]
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