The material structure described by Li2CrNiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three 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 two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 0-9°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 0-9°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 0-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Ni(1), and one Ni(2) atom to form OLi3CrNi2 octahedra that share corners with six equivalent O(1)Li3CrNi2 octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Ni(2) atom to form OLi3Cr2Ni octahedra that share corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with four equivalent O(3)Li3Cr2Ni octahedra, edges with two equivalent O(2)Li3Cr2Ni octahedra, edges with two equivalent O(3)Li3Cr2Ni octahedra, and edges with eight equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with four equivalent O(2)Li3Cr2Ni octahedra, edges with two equivalent O(2)Li3Cr2Ni octahedra, edges with two equivalent O(3)Li3Cr2Ni octahedra, and edges with eight equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li2CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.076
_cell_length_b   4.076
_cell_length_c   5.126
_cell_angle_alpha   66.587
_cell_angle_beta   66.588
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   70.445
_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
  Cr  Cr0  1  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Ni  Ni3  1  1.000  1.000  0.000  1.0
  O  O4  1  0.980  0.480  0.039  1.0
  O  O5  1  0.520  0.020  0.961  1.0
  O  O6  1  0.766  0.766  0.467  1.0
  O  O7  1  0.234  0.234  0.533  1.0
[/CIF]
.
The material structure described by Li2CrNiO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 space group. There are three 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 two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 0-9°. In the third Li site, Li(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)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 0-9°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) 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 two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 0-9°. In the second Ni site, Ni(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 0-9°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Ni(1), and one Ni(2) atom to form OLi3CrNi2 octahedra that share corners with six equivalent O(1)Li3CrNi2 octahedra, edges with four equivalent O(2)Li3Cr2Ni octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, and edges with four equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Ni(2) atom to form OLi3Cr2Ni octahedra that share corners with two equivalent O(2)Li3Cr2Ni octahedra, corners with four equivalent O(3)Li3Cr2Ni octahedra, edges with two equivalent O(2)Li3Cr2Ni octahedra, edges with two equivalent O(3)Li3Cr2Ni octahedra, and edges with eight equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share corners with two equivalent O(3)Li3Cr2Ni octahedra, corners with four equivalent O(2)Li3Cr2Ni octahedra, edges with two equivalent O(2)Li3Cr2Ni octahedra, edges with two equivalent O(3)Li3Cr2Ni octahedra, and edges with eight equivalent O(1)Li3CrNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li2CrNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.076
_cell_length_b   4.076
_cell_length_c   5.126
_cell_angle_alpha   66.587
_cell_angle_beta   66.588
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   70.445
_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
  Cr  Cr0  1  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  1.000  1.0
  Ni  Ni3  1  1.000  1.000  0.000  1.0
  O  O4  1  0.980  0.480  0.039  1.0
  O  O5  1  0.520  0.020  0.961  1.0
  O  O6  1  0.766  0.766  0.467  1.0
  O  O7  1  0.234  0.234  0.533  1.0
[/CIF]
.