The material described by V2Cu3H6O11 crystallizes in the monoclinic C2 space group. V(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra and edges with four equivalent Cu(2)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a linear geometry to two equivalent V(1) atoms. In the second O site, O(1) is bonded to one Cu(1), two equivalent Cu(2), and one H(2) atom to form distorted corner-sharing OCu3H tetrahedra. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(2) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Cu(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(5) is bonded in a distorted water-like geometry to one H(1), one H(2), and one H(3) atom. is represented by the CIF file [CIF]
data_V2Cu3H6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.181
_cell_length_b   6.181
_cell_length_c   7.328
_cell_angle_alpha   85.005
_cell_angle_beta   85.005
_cell_angle_gamma   56.740
_symmetry_Int_Tables_number   1
_cell_volume   232.956
_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  0.489  0.500  0.748  1.0
  V  V1  1  0.500  0.511  0.252  1.0
  Cu  Cu2  1  0.998  0.002  0.000  1.0
  Cu  Cu3  1  1.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  1.000  1.0
  H  H5  1  0.259  0.245  0.503  1.0
  H  H6  1  0.755  0.741  0.497  1.0
  H  H7  1  0.149  0.156  0.252  1.0
  H  H8  1  0.844  0.851  0.748  1.0
  H  H9  1  0.116  0.111  0.573  1.0
  H  H10  1  0.889  0.884  0.427  1.0
  O  O11  1  0.155  0.154  0.113  1.0
  O  O12  1  0.846  0.845  0.887  1.0
  O  O13  1  0.336  0.338  0.851  1.0
  O  O14  1  0.662  0.664  0.149  1.0
  O  O15  1  0.801  0.336  0.811  1.0
  O  O16  1  0.332  0.810  0.816  1.0
  O  O17  1  0.190  0.668  0.184  1.0
  O  O18  1  0.664  0.199  0.189  1.0
  O  O19  1  0.136  0.207  0.466  1.0
  O  O20  1  0.793  0.864  0.534  1.0
  O  O21  1  0.477  0.523  0.500  1.0
[/CIF]
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The material described by V2Cu3H6O11 crystallizes in the monoclinic C2 space group. V(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form VO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra, corners with four equivalent Cu(2)O6 octahedra, and  a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CuO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra and edges with four equivalent Cu(2)O6 octahedra. In the second Cu site, Cu(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted CuO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(1) and one O(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a linear geometry to two equivalent V(1) atoms. In the second O site, O(1) is bonded to one Cu(1), two equivalent Cu(2), and one H(2) atom to form distorted corner-sharing OCu3H tetrahedra. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Cu(2) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Cu(2) atom. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(5) is bonded in a distorted water-like geometry to one H(1), one H(2), and one H(3) atom. is represented by the CIF file [CIF]
data_V2Cu3H6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.181
_cell_length_b   6.181
_cell_length_c   7.328
_cell_angle_alpha   85.005
_cell_angle_beta   85.005
_cell_angle_gamma   56.740
_symmetry_Int_Tables_number   1
_cell_volume   232.956
_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  0.489  0.500  0.748  1.0
  V  V1  1  0.500  0.511  0.252  1.0
  Cu  Cu2  1  0.998  0.002  0.000  1.0
  Cu  Cu3  1  1.000  0.500  0.000  1.0
  Cu  Cu4  1  0.500  0.000  1.000  1.0
  H  H5  1  0.259  0.245  0.503  1.0
  H  H6  1  0.755  0.741  0.497  1.0
  H  H7  1  0.149  0.156  0.252  1.0
  H  H8  1  0.844  0.851  0.748  1.0
  H  H9  1  0.116  0.111  0.573  1.0
  H  H10  1  0.889  0.884  0.427  1.0
  O  O11  1  0.155  0.154  0.113  1.0
  O  O12  1  0.846  0.845  0.887  1.0
  O  O13  1  0.336  0.338  0.851  1.0
  O  O14  1  0.662  0.664  0.149  1.0
  O  O15  1  0.801  0.336  0.811  1.0
  O  O16  1  0.332  0.810  0.816  1.0
  O  O17  1  0.190  0.668  0.184  1.0
  O  O18  1  0.664  0.199  0.189  1.0
  O  O19  1  0.136  0.207  0.466  1.0
  O  O20  1  0.793  0.864  0.534  1.0
  O  O21  1  0.477  0.523  0.500  1.0
[/CIF]
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