The material described by Li3NiO3 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. Ni(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra,  a cornercorner with one O(2)Li4Ni trigonal bipyramid,  a cornercorner with one O(3)Li4Ni trigonal bipyramid,  an edgeedge with one O(1)Li4Ni2 octahedra, edges with three equivalent O(2)Li4Ni trigonal bipyramids, and edges with three equivalent O(3)Li4Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Ni(1) atom to form OLi4Ni trigonal bipyramids that share  a cornercorner with one O(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li4Ni trigonal bipyramids, corners with four equivalent O(3)Li4Ni trigonal bipyramids, edges with three equivalent O(1)Li4Ni2 octahedra, and  an edgeedge with one O(3)Li4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Ni(1) atom to form OLi4Ni trigonal bipyramids that share  a cornercorner with one O(1)Li4Ni2 octahedra, corners with two equivalent O(3)Li4Ni trigonal bipyramids, corners with four equivalent O(2)Li4Ni trigonal bipyramids, edges with three equivalent O(1)Li4Ni2 octahedra, and  an edgeedge with one O(2)Li4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Li3NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.598
_cell_length_b   8.796
_cell_length_c   8.831
_cell_angle_alpha   90.004
_cell_angle_beta   89.997
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.475
_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  1.000  0.168  0.169  1.0
  Li  Li1  1  0.500  0.332  0.669  1.0
  Li  Li2  1  0.500  0.668  0.331  1.0
  Li  Li3  1  0.000  0.832  0.831  1.0
  Li  Li4  1  0.500  0.102  0.360  1.0
  Li  Li5  1  1.000  0.140  0.602  1.0
  Li  Li6  1  0.500  0.360  0.102  1.0
  Li  Li7  1  1.000  0.398  0.860  1.0
  Li  Li8  1  0.000  0.602  0.140  1.0
  Li  Li9  1  0.500  0.640  0.898  1.0
  Li  Li10  1  1.000  0.860  0.398  1.0
  Li  Li11  1  0.500  0.898  0.641  1.0
  Ni  Ni12  1  0.000  0.612  0.613  1.0
  Ni  Ni13  1  0.500  0.887  0.113  1.0
  Ni  Ni14  1  0.500  0.113  0.886  1.0
  Ni  Ni15  1  1.000  0.387  0.386  1.0
  O  O16  1  0.500  0.099  0.103  1.0
  O  O17  1  0.000  0.401  0.603  1.0
  O  O18  1  0.000  0.599  0.396  1.0
  O  O19  1  0.500  0.901  0.896  1.0
  O  O20  1  0.500  0.112  0.676  1.0
  O  O21  1  1.000  0.181  0.389  1.0
  O  O22  1  0.500  0.319  0.889  1.0
  O  O23  1  1.000  0.388  0.176  1.0
  O  O24  1  0.000  0.612  0.823  1.0
  O  O25  1  0.500  0.682  0.111  1.0
  O  O26  1  0.000  0.818  0.611  1.0
  O  O27  1  0.500  0.888  0.324  1.0
[/CIF]
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The material described by Li3NiO3 crystallizes in the orthorhombic Pnnm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. Ni(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form distorted OLi4Ni2 octahedra that share corners with two equivalent O(1)Li4Ni2 octahedra,  a cornercorner with one O(2)Li4Ni trigonal bipyramid,  a cornercorner with one O(3)Li4Ni trigonal bipyramid,  an edgeedge with one O(1)Li4Ni2 octahedra, edges with three equivalent O(2)Li4Ni trigonal bipyramids, and edges with three equivalent O(3)Li4Ni trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Ni(1) atom to form OLi4Ni trigonal bipyramids that share  a cornercorner with one O(1)Li4Ni2 octahedra, corners with two equivalent O(2)Li4Ni trigonal bipyramids, corners with four equivalent O(3)Li4Ni trigonal bipyramids, edges with three equivalent O(1)Li4Ni2 octahedra, and  an edgeedge with one O(3)Li4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the third O site, O(3) is bonded to one Li(1), one Li(3), two equivalent Li(2), and one Ni(1) atom to form OLi4Ni trigonal bipyramids that share  a cornercorner with one O(1)Li4Ni2 octahedra, corners with two equivalent O(3)Li4Ni trigonal bipyramids, corners with four equivalent O(2)Li4Ni trigonal bipyramids, edges with three equivalent O(1)Li4Ni2 octahedra, and  an edgeedge with one O(2)Li4Ni trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. is represented by the CIF card [CIF]
data_Li3NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.598
_cell_length_b   8.796
_cell_length_c   8.831
_cell_angle_alpha   90.004
_cell_angle_beta   89.997
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   279.475
_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  1.000  0.168  0.169  1.0
  Li  Li1  1  0.500  0.332  0.669  1.0
  Li  Li2  1  0.500  0.668  0.331  1.0
  Li  Li3  1  0.000  0.832  0.831  1.0
  Li  Li4  1  0.500  0.102  0.360  1.0
  Li  Li5  1  1.000  0.140  0.602  1.0
  Li  Li6  1  0.500  0.360  0.102  1.0
  Li  Li7  1  1.000  0.398  0.860  1.0
  Li  Li8  1  0.000  0.602  0.140  1.0
  Li  Li9  1  0.500  0.640  0.898  1.0
  Li  Li10  1  1.000  0.860  0.398  1.0
  Li  Li11  1  0.500  0.898  0.641  1.0
  Ni  Ni12  1  0.000  0.612  0.613  1.0
  Ni  Ni13  1  0.500  0.887  0.113  1.0
  Ni  Ni14  1  0.500  0.113  0.886  1.0
  Ni  Ni15  1  1.000  0.387  0.386  1.0
  O  O16  1  0.500  0.099  0.103  1.0
  O  O17  1  0.000  0.401  0.603  1.0
  O  O18  1  0.000  0.599  0.396  1.0
  O  O19  1  0.500  0.901  0.896  1.0
  O  O20  1  0.500  0.112  0.676  1.0
  O  O21  1  1.000  0.181  0.389  1.0
  O  O22  1  0.500  0.319  0.889  1.0
  O  O23  1  1.000  0.388  0.176  1.0
  O  O24  1  0.000  0.612  0.823  1.0
  O  O25  1  0.500  0.682  0.111  1.0
  O  O26  1  0.000  0.818  0.611  1.0
  O  O27  1  0.500  0.888  0.324  1.0
[/CIF]
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