The compound described by V4NiCuO12 crystallizes in the monoclinic C2 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-60°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-60°. In the third V site, V(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-63°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(4)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Ni(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(3), one Ni(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(4), one Ni(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(3) and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(4) and one Ni(1) atom. is represented by the CIF file [CIF]
data_V4CuNiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.950
_cell_length_b   6.656
_cell_length_c   6.656
_cell_angle_alpha   84.029
_cell_angle_beta   75.954
_cell_angle_gamma   75.962
_symmetry_Int_Tables_number   1
_cell_volume   247.791
_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  0.750  0.084  0.916  1.0
  Ni  Ni1  1  0.250  0.920  0.080  1.0
  O  O2  1  0.643  0.813  0.967  1.0
  O  O3  1  0.857  0.033  0.187  1.0
  O  O4  1  0.767  0.376  0.919  1.0
  O  O5  1  0.733  0.081  0.624  1.0
  O  O6  1  0.173  0.965  0.794  1.0
  O  O7  1  0.327  0.206  0.035  1.0
  O  O8  1  0.561  0.643  0.627  1.0
  O  O9  1  0.939  0.373  0.357  1.0
  O  O10  1  0.051  0.628  0.655  1.0
  O  O11  1  0.449  0.345  0.372  1.0
  O  O12  1  0.279  0.911  0.375  1.0
  O  O13  1  0.221  0.625  0.089  1.0
  V  V14  1  0.758  0.613  0.796  1.0
  V  V15  1  0.741  0.204  0.387  1.0
  V  V16  1  0.266  0.788  0.609  1.0
  V  V17  1  0.234  0.391  0.212  1.0
[/CIF]
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The compound described by V4NiCuO12 crystallizes in the monoclinic C2 space group. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), and one O(7) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-60°. In the second V site, V(2) is bonded to one O(2), one O(4), one O(8), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, and  a cornercorner with one V(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-60°. In the third V site, V(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the fourth V site, V(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, and  a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-63°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(4)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted CuO6 octahedra that share  a cornercorner with one V(3)O4 tetrahedra,  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one Ni(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Ni(2), and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(2), one Ni(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(3), one Ni(2), and one Cu(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(4), one Ni(1), and one Cu(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(3) and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(4) and one Ni(1) atom. is represented by the CIF file [CIF]
data_V4CuNiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.950
_cell_length_b   6.656
_cell_length_c   6.656
_cell_angle_alpha   84.029
_cell_angle_beta   75.954
_cell_angle_gamma   75.962
_symmetry_Int_Tables_number   1
_cell_volume   247.791
_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  0.750  0.084  0.916  1.0
  Ni  Ni1  1  0.250  0.920  0.080  1.0
  O  O2  1  0.643  0.813  0.967  1.0
  O  O3  1  0.857  0.033  0.187  1.0
  O  O4  1  0.767  0.376  0.919  1.0
  O  O5  1  0.733  0.081  0.624  1.0
  O  O6  1  0.173  0.965  0.794  1.0
  O  O7  1  0.327  0.206  0.035  1.0
  O  O8  1  0.561  0.643  0.627  1.0
  O  O9  1  0.939  0.373  0.357  1.0
  O  O10  1  0.051  0.628  0.655  1.0
  O  O11  1  0.449  0.345  0.372  1.0
  O  O12  1  0.279  0.911  0.375  1.0
  O  O13  1  0.221  0.625  0.089  1.0
  V  V14  1  0.758  0.613  0.796  1.0
  V  V15  1  0.741  0.204  0.387  1.0
  V  V16  1  0.266  0.788  0.609  1.0
  V  V17  1  0.234  0.391  0.212  1.0
[/CIF]
.