The material described by V2NiCu3O6 crystallizes in the monoclinic C2 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(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with three equivalent V(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent V(2)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Cu(3) atom. 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 trigonal pyramids. is represented by the CIF card [CIF]
data_V2Cu3NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   5.254
_cell_length_c   6.019
_cell_angle_alpha   98.324
_cell_angle_beta   98.311
_cell_angle_gamma   119.506
_symmetry_Int_Tables_number   1
_cell_volume   138.474
_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  0.336  0.664  1.000  1.0
  Cu  Cu1  1  0.662  0.338  0.000  1.0
  Cu  Cu2  1  0.003  0.997  1.000  1.0
  Ni  Ni3  1  0.834  0.166  0.500  1.0
  O  O4  1  0.241  0.566  0.680  1.0
  O  O5  1  0.434  0.759  0.320  1.0
  O  O6  1  0.882  0.874  0.680  1.0
  O  O7  1  0.555  0.238  0.680  1.0
  O  O8  1  0.762  0.445  0.321  1.0
  O  O9  1  0.126  0.118  0.320  1.0
  V  V10  1  0.500  0.500  0.500  1.0
  V  V11  1  0.166  0.834  0.500  1.0
[/CIF]
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The material described by V2NiCu3O6 crystallizes in the monoclinic C2 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(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with three equivalent V(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent V(2)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(3) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one V(1), one V(2), one Ni(1), and one Cu(3) atom. 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 trigonal pyramids. is represented by the CIF card [CIF]
data_V2Cu3NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   5.254
_cell_length_c   6.019
_cell_angle_alpha   98.324
_cell_angle_beta   98.311
_cell_angle_gamma   119.506
_symmetry_Int_Tables_number   1
_cell_volume   138.474
_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  0.336  0.664  1.000  1.0
  Cu  Cu1  1  0.662  0.338  0.000  1.0
  Cu  Cu2  1  0.003  0.997  1.000  1.0
  Ni  Ni3  1  0.834  0.166  0.500  1.0
  O  O4  1  0.241  0.566  0.680  1.0
  O  O5  1  0.434  0.759  0.320  1.0
  O  O6  1  0.882  0.874  0.680  1.0
  O  O7  1  0.555  0.238  0.680  1.0
  O  O8  1  0.762  0.445  0.321  1.0
  O  O9  1  0.126  0.118  0.320  1.0
  V  V10  1  0.500  0.500  0.500  1.0
  V  V11  1  0.166  0.834  0.500  1.0
[/CIF]
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