The material described by LiNiCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. Ni(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1) and three equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.355
_cell_length_b   3.107
_cell_length_c   9.419
_cell_angle_alpha   73.589
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.615
_cell_formula_units_Z   4
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  0.595  0.401  0.823  1.0
  Li  Li1  1  0.095  0.599  0.677  1.0
  Li  Li2  1  0.905  0.401  0.323  1.0
  Li  Li3  1  0.405  0.599  0.177  1.0
  Ni  Ni4  1  0.881  0.785  0.943  1.0
  Ni  Ni5  1  0.381  0.215  0.557  1.0
  Ni  Ni6  1  0.619  0.785  0.443  1.0
  Ni  Ni7  1  0.119  0.215  0.057  1.0
  C  C8  1  0.333  0.938  0.862  1.0
  C  C9  1  0.833  0.062  0.638  1.0
  C  C10  1  0.167  0.938  0.362  1.0
  C  C11  1  0.667  0.062  0.138  1.0
  O  O12  1  0.261  0.846  0.987  1.0
  O  O13  1  0.004  0.375  0.889  1.0
  O  O14  1  0.464  0.854  0.867  1.0
  O  O15  1  0.764  0.898  0.762  1.0
  O  O16  1  0.264  0.102  0.738  1.0
  O  O17  1  0.964  0.146  0.633  1.0
  O  O18  1  0.504  0.625  0.611  1.0
  O  O19  1  0.761  0.154  0.513  1.0
  O  O20  1  0.239  0.846  0.487  1.0
  O  O21  1  0.496  0.375  0.389  1.0
  O  O22  1  0.036  0.854  0.367  1.0
  O  O23  1  0.736  0.898  0.262  1.0
  O  O24  1  0.236  0.102  0.238  1.0
  O  O25  1  0.536  0.146  0.133  1.0
  O  O26  1  0.996  0.625  0.111  1.0
  O  O27  1  0.739  0.154  0.013  1.0
[/CIF]
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The material described by LiNiCO4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. Ni(1) is bonded to one O(4), two equivalent O(1), and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. C(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1) and three equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing OLiNi3 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(1), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiNiCO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.355
_cell_length_b   3.107
_cell_length_c   9.419
_cell_angle_alpha   73.589
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   262.615
_cell_formula_units_Z   4
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  0.595  0.401  0.823  1.0
  Li  Li1  1  0.095  0.599  0.677  1.0
  Li  Li2  1  0.905  0.401  0.323  1.0
  Li  Li3  1  0.405  0.599  0.177  1.0
  Ni  Ni4  1  0.881  0.785  0.943  1.0
  Ni  Ni5  1  0.381  0.215  0.557  1.0
  Ni  Ni6  1  0.619  0.785  0.443  1.0
  Ni  Ni7  1  0.119  0.215  0.057  1.0
  C  C8  1  0.333  0.938  0.862  1.0
  C  C9  1  0.833  0.062  0.638  1.0
  C  C10  1  0.167  0.938  0.362  1.0
  C  C11  1  0.667  0.062  0.138  1.0
  O  O12  1  0.261  0.846  0.987  1.0
  O  O13  1  0.004  0.375  0.889  1.0
  O  O14  1  0.464  0.854  0.867  1.0
  O  O15  1  0.764  0.898  0.762  1.0
  O  O16  1  0.264  0.102  0.738  1.0
  O  O17  1  0.964  0.146  0.633  1.0
  O  O18  1  0.504  0.625  0.611  1.0
  O  O19  1  0.761  0.154  0.513  1.0
  O  O20  1  0.239  0.846  0.487  1.0
  O  O21  1  0.496  0.375  0.389  1.0
  O  O22  1  0.036  0.854  0.367  1.0
  O  O23  1  0.736  0.898  0.262  1.0
  O  O24  1  0.236  0.102  0.238  1.0
  O  O25  1  0.536  0.146  0.133  1.0
  O  O26  1  0.996  0.625  0.111  1.0
  O  O27  1  0.739  0.154  0.013  1.0
[/CIF]
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