The crystal structure described by BaCu3V2O8(OH)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(2) atoms. V(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form 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. H(1) is bonded in a linear geometry to one O(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), two equivalent Cu(2), and one H(1) atom to form distorted corner-sharing OCu3H tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one H(1) atom. is represented by the CIF file [CIF]
data_BaV2Cu3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.966
_cell_length_c   7.846
_cell_angle_alpha   65.950
_cell_angle_beta   114.050
_cell_angle_gamma   119.750
_symmetry_Int_Tables_number   1
_cell_volume   213.830
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  V  V1  1  0.414  0.586  0.730  1.0
  V  V2  1  0.586  0.414  0.270  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  H  H6  1  0.739  0.261  0.726  1.0
  H  H7  1  0.261  0.739  0.274  1.0
  O  O8  1  0.791  0.209  0.876  1.0
  O  O9  1  0.209  0.791  0.124  1.0
  O  O10  1  0.767  0.719  0.816  1.0
  O  O11  1  0.281  0.233  0.816  1.0
  O  O12  1  0.233  0.281  0.184  1.0
  O  O13  1  0.719  0.767  0.184  1.0
  O  O14  1  0.279  0.721  0.798  1.0
  O  O15  1  0.721  0.279  0.202  1.0
  O  O16  1  0.668  0.332  0.516  1.0
  O  O17  1  0.332  0.668  0.484  1.0
[/CIF]
.
The crystal structure described by BaCu3V2O8(OH)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(2) atoms. V(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent Cu(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-55°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) 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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form 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. H(1) is bonded in a linear geometry to one O(1) and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Cu(1), two equivalent Cu(2), and one H(1) atom to form distorted corner-sharing OCu3H tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one V(1), and two equivalent Cu(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one V(1) and one H(1) atom. is represented by the CIF file [CIF]
data_BaV2Cu3(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.966
_cell_length_c   7.846
_cell_angle_alpha   65.950
_cell_angle_beta   114.050
_cell_angle_gamma   119.750
_symmetry_Int_Tables_number   1
_cell_volume   213.830
_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
  Ba  Ba0  1  0.000  0.000  0.500  1.0
  V  V1  1  0.414  0.586  0.730  1.0
  V  V2  1  0.586  0.414  0.270  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  Cu  Cu4  1  0.000  0.500  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  H  H6  1  0.739  0.261  0.726  1.0
  H  H7  1  0.261  0.739  0.274  1.0
  O  O8  1  0.791  0.209  0.876  1.0
  O  O9  1  0.209  0.791  0.124  1.0
  O  O10  1  0.767  0.719  0.816  1.0
  O  O11  1  0.281  0.233  0.816  1.0
  O  O12  1  0.233  0.281  0.184  1.0
  O  O13  1  0.719  0.767  0.184  1.0
  O  O14  1  0.279  0.721  0.798  1.0
  O  O15  1  0.721  0.279  0.202  1.0
  O  O16  1  0.668  0.332  0.516  1.0
  O  O17  1  0.332  0.668  0.484  1.0
[/CIF]
.