The material structure described by V2NiCu3O6 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent V(1)O6 octahedra and edges with four equivalent V(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent V(2)O6 octahedra and edges with four equivalent V(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(1), one Ni(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OV2CuNi trigonal pyramids. In the second O site, O(2) is bonded to two equivalent V(2), one Ni(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OV2CuNi trigonal pyramids. In the third O site, O(3) is bonded to one V(1), one V(2), one Ni(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OV2CuNi tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(2), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2Cu3NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.255
_cell_length_b   5.255
_cell_length_c   6.019
_cell_angle_alpha   98.355
_cell_angle_beta   98.355
_cell_angle_gamma   119.447
_symmetry_Int_Tables_number   1
_cell_volume   138.608
_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
  Cu  Cu0  1  0.333  0.667  0.000  1.0
  Cu  Cu1  1  0.663  0.337  1.000  1.0
  Cu  Cu2  1  0.004  0.996  0.000  1.0
  Ni  Ni3  1  0.833  0.167  0.500  1.0
  O  O4  1  0.236  0.570  0.679  1.0
  O  O5  1  0.430  0.764  0.321  1.0
  O  O6  1  0.894  0.881  0.680  1.0
  O  O7  1  0.548  0.227  0.680  1.0
  O  O8  1  0.773  0.452  0.320  1.0
  O  O9  1  0.119  0.106  0.320  1.0
  V  V10  1  0.501  0.499  0.500  1.0
  V  V11  1  0.166  0.834  0.500  1.0
[/CIF]
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The material structure described by V2NiCu3O6 crystallizes in the monoclinic C2/m space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NiO6 octahedra that share edges with two equivalent V(1)O6 octahedra and edges with four equivalent V(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form NiO6 octahedra that share edges with two equivalent V(2)O6 octahedra and edges with four equivalent V(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one O(1) and one O(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(3) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent V(1), one Ni(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OV2CuNi trigonal pyramids. In the second O site, O(2) is bonded to two equivalent V(2), one Ni(1), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OV2CuNi trigonal pyramids. In the third O site, O(3) is bonded to one V(1), one V(2), one Ni(1), and one Cu(2) atom to form a mixture of distorted edge and corner-sharing OV2CuNi tetrahedra. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(2), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2Cu3NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.255
_cell_length_b   5.255
_cell_length_c   6.019
_cell_angle_alpha   98.355
_cell_angle_beta   98.355
_cell_angle_gamma   119.447
_symmetry_Int_Tables_number   1
_cell_volume   138.608
_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
  Cu  Cu0  1  0.333  0.667  0.000  1.0
  Cu  Cu1  1  0.663  0.337  1.000  1.0
  Cu  Cu2  1  0.004  0.996  0.000  1.0
  Ni  Ni3  1  0.833  0.167  0.500  1.0
  O  O4  1  0.236  0.570  0.679  1.0
  O  O5  1  0.430  0.764  0.321  1.0
  O  O6  1  0.894  0.881  0.680  1.0
  O  O7  1  0.548  0.227  0.680  1.0
  O  O8  1  0.773  0.452  0.320  1.0
  O  O9  1  0.119  0.106  0.320  1.0
  V  V10  1  0.501  0.499  0.500  1.0
  V  V11  1  0.166  0.834  0.500  1.0
[/CIF]
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