The compound described by Li3Cr(NiO3)2 is alpha Po-derived structured and 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(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with five equivalent Ni(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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ni(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Cr(1), and two equivalent Ni(1) atoms to form OLi3CrNi2 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3CrNi2 octahedra, corners with four equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(2)Li3Ni3 octahedra, corners with four equivalent O(1)Li3CrNi2 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(1)Li3CrNi2 octahedra,  a cornercorner with one O(2)Li3Ni3 octahedra, corners with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li3Cr(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.596
_cell_length_b   6.596
_cell_length_c   5.808
_cell_angle_alpha   77.437
_cell_angle_beta   77.437
_cell_angle_gamma   25.350
_symmetry_Int_Tables_number   1
_cell_volume   105.444
_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  0.000  0.000  1.0
  Li  Li1  1  0.669  0.669  0.674  1.0
  Li  Li2  1  0.331  0.331  0.326  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.666  0.666  0.163  1.0
  Ni  Ni5  1  0.334  0.334  0.837  1.0
  O  O6  1  0.158  0.158  0.404  1.0
  O  O7  1  0.831  0.831  0.067  1.0
  O  O8  1  0.842  0.842  0.596  1.0
  O  O9  1  0.502  0.502  0.732  1.0
  O  O10  1  0.498  0.498  0.268  1.0
  O  O11  1  0.169  0.169  0.933  1.0
[/CIF]
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The compound described by Li3Cr(NiO3)2 is alpha Po-derived structured and 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(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Cr(1)O6 octahedra, corners with five equivalent Ni(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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Cr(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ni(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with five equivalent Li(2)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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2), one Cr(1), and two equivalent Ni(1) atoms to form OLi3CrNi2 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(1)Li3CrNi2 octahedra, corners with four equivalent O(2)Li3Ni3 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share  a cornercorner with one O(3)Li3Cr2Ni octahedra,  a cornercorner with one O(2)Li3Ni3 octahedra, corners with four equivalent O(1)Li3CrNi2 octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Ni(1) atom to form OLi3Cr2Ni octahedra that share  a cornercorner with one O(1)Li3CrNi2 octahedra,  a cornercorner with one O(2)Li3Ni3 octahedra, corners with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(3)Li3Cr2Ni octahedra, edges with four equivalent O(1)Li3CrNi2 octahedra, and edges with four equivalent O(2)Li3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF file [CIF]
data_Li3Cr(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.596
_cell_length_b   6.596
_cell_length_c   5.808
_cell_angle_alpha   77.437
_cell_angle_beta   77.437
_cell_angle_gamma   25.350
_symmetry_Int_Tables_number   1
_cell_volume   105.444
_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  0.000  0.000  1.0
  Li  Li1  1  0.669  0.669  0.674  1.0
  Li  Li2  1  0.331  0.331  0.326  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.666  0.666  0.163  1.0
  Ni  Ni5  1  0.334  0.334  0.837  1.0
  O  O6  1  0.158  0.158  0.404  1.0
  O  O7  1  0.831  0.831  0.067  1.0
  O  O8  1  0.842  0.842  0.596  1.0
  O  O9  1  0.502  0.502  0.732  1.0
  O  O10  1  0.498  0.498  0.268  1.0
  O  O11  1  0.169  0.169  0.933  1.0
[/CIF]
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