The material structure described by Li5NiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Aea2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with eight equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ni(1)O4 tetrahedra, and edges with two equivalent Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ni(1)O4 tetrahedra, edges with two equivalent Li(3)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, edges with two equivalent Li(3)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi5Ni octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi5Ni pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-64°. is represented by the CIF card [CIF]
data_Li5NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.780
_cell_length_b   6.411
_cell_length_c   6.411
_cell_angle_alpha   94.717
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   195.792
_cell_formula_units_Z   2
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  0.750  0.982  0.518  1.0
  Li  Li1  1  0.250  0.482  0.018  1.0
  Li  Li2  1  0.776  0.951  0.958  1.0
  Li  Li3  1  0.724  0.542  0.550  1.0
  Li  Li4  1  0.224  0.450  0.458  1.0
  Li  Li5  1  0.276  0.042  0.049  1.0
  Li  Li6  1  0.694  0.284  0.788  1.0
  Li  Li7  1  0.194  0.212  0.716  1.0
  Li  Li8  1  0.306  0.784  0.288  1.0
  Li  Li9  1  0.806  0.712  0.216  1.0
  Ni  Ni10  1  0.250  0.756  0.744  1.0
  Ni  Ni11  1  0.750  0.256  0.244  1.0
  O  O12  1  0.977  0.240  0.004  1.0
  O  O13  1  0.477  0.996  0.760  1.0
  O  O14  1  0.023  0.740  0.504  1.0
  O  O15  1  0.523  0.496  0.260  1.0
  O  O16  1  0.416  0.488  0.734  1.0
  O  O17  1  0.916  0.266  0.512  1.0
  O  O18  1  0.584  0.988  0.234  1.0
  O  O19  1  0.084  0.766  0.012  1.0
[/CIF]
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The material structure described by Li5NiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Aea2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with eight equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Ni(1)O4 tetrahedra, and edges with two equivalent Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra,  an edgeedge with one Ni(1)O4 tetrahedra, edges with two equivalent Li(3)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, edges with two equivalent Li(3)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. Ni(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 trigonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi5Ni octahedra. The corner-sharing octahedral tilt angles range from 64-69°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLi5Ni pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-64°. is represented by the CIF card [CIF]
data_Li5NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.780
_cell_length_b   6.411
_cell_length_c   6.411
_cell_angle_alpha   94.717
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   195.792
_cell_formula_units_Z   2
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  0.750  0.982  0.518  1.0
  Li  Li1  1  0.250  0.482  0.018  1.0
  Li  Li2  1  0.776  0.951  0.958  1.0
  Li  Li3  1  0.724  0.542  0.550  1.0
  Li  Li4  1  0.224  0.450  0.458  1.0
  Li  Li5  1  0.276  0.042  0.049  1.0
  Li  Li6  1  0.694  0.284  0.788  1.0
  Li  Li7  1  0.194  0.212  0.716  1.0
  Li  Li8  1  0.306  0.784  0.288  1.0
  Li  Li9  1  0.806  0.712  0.216  1.0
  Ni  Ni10  1  0.250  0.756  0.744  1.0
  Ni  Ni11  1  0.750  0.256  0.244  1.0
  O  O12  1  0.977  0.240  0.004  1.0
  O  O13  1  0.477  0.996  0.760  1.0
  O  O14  1  0.023  0.740  0.504  1.0
  O  O15  1  0.523  0.496  0.260  1.0
  O  O16  1  0.416  0.488  0.734  1.0
  O  O17  1  0.916  0.266  0.512  1.0
  O  O18  1  0.584  0.988  0.234  1.0
  O  O19  1  0.084  0.766  0.012  1.0
[/CIF]
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