The material structure described by Li5V3(NiO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second V site, V(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 1-coordinate geometry to one Li(3), one O(1), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one V(2), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2) and one V(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5V3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.070
_cell_length_b   5.202
_cell_length_c   7.926
_cell_angle_alpha   106.969
_cell_angle_beta   102.665
_cell_angle_gamma   100.619
_symmetry_Int_Tables_number   1
_cell_volume   188.032
_cell_formula_units_Z   1
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  0.764  0.507  0.424  1.0
  Li  Li1  1  0.611  0.516  0.770  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.389  0.484  0.230  1.0
  Li  Li4  1  0.236  0.493  0.576  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.799  0.013  0.882  1.0
  V  V7  1  0.201  0.987  0.118  1.0
  Ni  Ni8  1  0.404  0.996  0.683  1.0
  Ni  Ni9  1  0.596  0.004  0.317  1.0
  O  O10  1  0.175  0.237  0.873  1.0
  O  O11  1  0.393  0.777  0.957  1.0
  O  O12  1  0.594  0.757  0.550  1.0
  O  O13  1  0.019  0.243  0.224  1.0
  O  O14  1  0.805  0.235  0.673  1.0
  O  O15  1  0.195  0.765  0.327  1.0
  O  O16  1  0.981  0.757  0.776  1.0
  O  O17  1  0.406  0.243  0.450  1.0
  O  O18  1  0.607  0.223  0.043  1.0
  O  O19  1  0.825  0.763  0.127  1.0
[/CIF]
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The material structure described by Li5V3(NiO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second V site, V(2) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 1-coordinate geometry to one Li(3), one O(1), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one V(2), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2) and one V(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5V3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.070
_cell_length_b   5.202
_cell_length_c   7.926
_cell_angle_alpha   106.969
_cell_angle_beta   102.665
_cell_angle_gamma   100.619
_symmetry_Int_Tables_number   1
_cell_volume   188.032
_cell_formula_units_Z   1
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  0.764  0.507  0.424  1.0
  Li  Li1  1  0.611  0.516  0.770  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.389  0.484  0.230  1.0
  Li  Li4  1  0.236  0.493  0.576  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  V  V6  1  0.799  0.013  0.882  1.0
  V  V7  1  0.201  0.987  0.118  1.0
  Ni  Ni8  1  0.404  0.996  0.683  1.0
  Ni  Ni9  1  0.596  0.004  0.317  1.0
  O  O10  1  0.175  0.237  0.873  1.0
  O  O11  1  0.393  0.777  0.957  1.0
  O  O12  1  0.594  0.757  0.550  1.0
  O  O13  1  0.019  0.243  0.224  1.0
  O  O14  1  0.805  0.235  0.673  1.0
  O  O15  1  0.195  0.765  0.327  1.0
  O  O16  1  0.981  0.757  0.776  1.0
  O  O17  1  0.406  0.243  0.450  1.0
  O  O18  1  0.607  0.223  0.043  1.0
  O  O19  1  0.825  0.763  0.127  1.0
[/CIF]
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