The crystal structure described by V4CoCuO12 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-65°. Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Co(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2), one Co(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Co(1) atom. is represented by the CIF card [CIF]
data_V4CoCuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.586
_cell_length_b   6.586
_cell_length_c   6.003
_cell_angle_alpha   76.582
_cell_angle_beta   103.418
_cell_angle_gamma   95.833
_symmetry_Int_Tables_number   1
_cell_volume   246.059
_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
  V  V0  1  0.205  0.615  0.757  1.0
  V  V1  1  0.390  0.787  0.268  1.0
  V  V2  1  0.615  0.205  0.743  1.0
  V  V3  1  0.787  0.390  0.232  1.0
  Co  Co4  1  0.919  0.919  0.250  1.0
  Cu  Cu5  1  0.084  0.084  0.750  1.0
  O  O6  1  0.035  0.815  0.642  1.0
  O  O7  1  0.079  0.376  0.766  1.0
  O  O8  1  0.202  0.965  0.183  1.0
  O  O9  1  0.374  0.638  0.557  1.0
  O  O10  1  0.376  0.079  0.734  1.0
  O  O11  1  0.344  0.632  0.047  1.0
  O  O12  1  0.638  0.374  0.943  1.0
  O  O13  1  0.629  0.910  0.280  1.0
  O  O14  1  0.632  0.344  0.453  1.0
  O  O15  1  0.815  0.035  0.858  1.0
  O  O16  1  0.910  0.629  0.220  1.0
  O  O17  1  0.965  0.202  0.317  1.0
[/CIF]
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The crystal structure described by V4CoCuO12 crystallizes in the monoclinic C2 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Cu(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Cu(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-65°. Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Cu(1)O6 octahedra. Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CuO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Co(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2), one Co(1), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one Co(1) atom. is represented by the CIF card [CIF]
data_V4CoCuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.586
_cell_length_b   6.586
_cell_length_c   6.003
_cell_angle_alpha   76.582
_cell_angle_beta   103.418
_cell_angle_gamma   95.833
_symmetry_Int_Tables_number   1
_cell_volume   246.059
_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
  V  V0  1  0.205  0.615  0.757  1.0
  V  V1  1  0.390  0.787  0.268  1.0
  V  V2  1  0.615  0.205  0.743  1.0
  V  V3  1  0.787  0.390  0.232  1.0
  Co  Co4  1  0.919  0.919  0.250  1.0
  Cu  Cu5  1  0.084  0.084  0.750  1.0
  O  O6  1  0.035  0.815  0.642  1.0
  O  O7  1  0.079  0.376  0.766  1.0
  O  O8  1  0.202  0.965  0.183  1.0
  O  O9  1  0.374  0.638  0.557  1.0
  O  O10  1  0.376  0.079  0.734  1.0
  O  O11  1  0.344  0.632  0.047  1.0
  O  O12  1  0.638  0.374  0.943  1.0
  O  O13  1  0.629  0.910  0.280  1.0
  O  O14  1  0.632  0.344  0.453  1.0
  O  O15  1  0.815  0.035  0.858  1.0
  O  O16  1  0.910  0.629  0.220  1.0
  O  O17  1  0.965  0.202  0.317  1.0
[/CIF]
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