The material described by LiV2NiO6 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-47°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form distorted VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-66°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one V(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Ni(1) atoms to form distorted edge-sharing OLiVNi2 tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent V(1) and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   7.042
_cell_length_c   6.763
_cell_angle_alpha   102.174
_cell_angle_beta   70.034
_cell_angle_gamma   105.253
_symmetry_Int_Tables_number   1
_cell_volume   242.086
_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  0.246  0.262  0.287  1.0
  Li  Li1  1  0.755  0.738  0.712  1.0
  V  V2  1  0.802  0.617  0.143  1.0
  V  V3  1  0.244  0.783  0.361  1.0
  V  V4  1  0.757  0.217  0.639  1.0
  V  V5  1  0.198  0.383  0.857  1.0
  Ni  Ni6  1  0.254  0.920  0.913  1.0
  Ni  Ni7  1  0.746  0.080  0.087  1.0
  O  O8  1  0.647  0.015  0.788  1.0
  O  O9  1  0.160  0.188  0.001  1.0
  O  O10  1  0.840  0.812  0.999  1.0
  O  O11  1  0.352  0.985  0.212  1.0
  O  O12  1  0.774  0.125  0.385  1.0
  O  O13  1  0.794  0.362  0.031  1.0
  O  O14  1  0.206  0.638  0.970  1.0
  O  O15  1  0.226  0.875  0.615  1.0
  O  O16  1  0.567  0.401  0.718  1.0
  O  O17  1  0.093  0.319  0.607  1.0
  O  O18  1  0.907  0.681  0.393  1.0
  O  O19  1  0.433  0.599  0.282  1.0
[/CIF]
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The material described by LiV2NiO6 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(5), one O(6), and two equivalent O(4) atoms to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-47°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form distorted VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-66°. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent V(2)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one V(1)O5 trigonal bipyramid. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Ni(1) atoms to form distorted edge-sharing OLiVNi2 tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent V(1) and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.656
_cell_length_b   7.042
_cell_length_c   6.763
_cell_angle_alpha   102.174
_cell_angle_beta   70.034
_cell_angle_gamma   105.253
_symmetry_Int_Tables_number   1
_cell_volume   242.086
_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  0.246  0.262  0.287  1.0
  Li  Li1  1  0.755  0.738  0.712  1.0
  V  V2  1  0.802  0.617  0.143  1.0
  V  V3  1  0.244  0.783  0.361  1.0
  V  V4  1  0.757  0.217  0.639  1.0
  V  V5  1  0.198  0.383  0.857  1.0
  Ni  Ni6  1  0.254  0.920  0.913  1.0
  Ni  Ni7  1  0.746  0.080  0.087  1.0
  O  O8  1  0.647  0.015  0.788  1.0
  O  O9  1  0.160  0.188  0.001  1.0
  O  O10  1  0.840  0.812  0.999  1.0
  O  O11  1  0.352  0.985  0.212  1.0
  O  O12  1  0.774  0.125  0.385  1.0
  O  O13  1  0.794  0.362  0.031  1.0
  O  O14  1  0.206  0.638  0.970  1.0
  O  O15  1  0.226  0.875  0.615  1.0
  O  O16  1  0.567  0.401  0.718  1.0
  O  O17  1  0.093  0.319  0.607  1.0
  O  O18  1  0.907  0.681  0.393  1.0
  O  O19  1  0.433  0.599  0.282  1.0
[/CIF]
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