The structure described by LiV2NiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiVNi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.835
_cell_length_b   6.835
_cell_length_c   5.737
_cell_angle_alpha   74.573
_cell_angle_beta   74.573
_cell_angle_gamma   83.087
_symmetry_Int_Tables_number   1
_cell_volume   248.662
_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  0.754  0.246  0.750  1.0
  Li  Li1  1  0.246  0.754  0.250  1.0
  V  V2  1  0.804  0.608  0.266  1.0
  V  V3  1  0.608  0.804  0.766  1.0
  V  V4  1  0.392  0.196  0.234  1.0
  V  V5  1  0.196  0.392  0.734  1.0
  Ni  Ni6  1  0.916  0.084  0.250  1.0
  Ni  Ni7  1  0.084  0.916  0.750  1.0
  O  O8  1  0.983  0.798  0.145  1.0
  O  O9  1  0.904  0.361  0.322  1.0
  O  O10  1  0.798  0.983  0.645  1.0
  O  O11  1  0.631  0.647  0.067  1.0
  O  O12  1  0.639  0.096  0.178  1.0
  O  O13  1  0.647  0.631  0.567  1.0
  O  O14  1  0.353  0.369  0.433  1.0
  O  O15  1  0.361  0.904  0.822  1.0
  O  O16  1  0.369  0.353  0.933  1.0
  O  O17  1  0.202  0.017  0.355  1.0
  O  O18  1  0.096  0.639  0.678  1.0
  O  O19  1  0.017  0.202  0.855  1.0
[/CIF]
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The structure described by LiV2NiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiVNi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.835
_cell_length_b   6.835
_cell_length_c   5.737
_cell_angle_alpha   74.573
_cell_angle_beta   74.573
_cell_angle_gamma   83.087
_symmetry_Int_Tables_number   1
_cell_volume   248.662
_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  0.754  0.246  0.750  1.0
  Li  Li1  1  0.246  0.754  0.250  1.0
  V  V2  1  0.804  0.608  0.266  1.0
  V  V3  1  0.608  0.804  0.766  1.0
  V  V4  1  0.392  0.196  0.234  1.0
  V  V5  1  0.196  0.392  0.734  1.0
  Ni  Ni6  1  0.916  0.084  0.250  1.0
  Ni  Ni7  1  0.084  0.916  0.750  1.0
  O  O8  1  0.983  0.798  0.145  1.0
  O  O9  1  0.904  0.361  0.322  1.0
  O  O10  1  0.798  0.983  0.645  1.0
  O  O11  1  0.631  0.647  0.067  1.0
  O  O12  1  0.639  0.096  0.178  1.0
  O  O13  1  0.647  0.631  0.567  1.0
  O  O14  1  0.353  0.369  0.433  1.0
  O  O15  1  0.361  0.904  0.822  1.0
  O  O16  1  0.369  0.353  0.933  1.0
  O  O17  1  0.202  0.017  0.355  1.0
  O  O18  1  0.096  0.639  0.678  1.0
  O  O19  1  0.017  0.202  0.855  1.0
[/CIF]
.