The structure described by CaVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. Cu(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. H(1) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one Cu(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one H(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one Cu(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), and two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Cu(1), and one H(1) atom. is represented by the CIF card [CIF]
data_CaVCuHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   7.443
_cell_length_c   9.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.682
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.478  0.129  0.319  1.0
  Ca  Ca1  1  0.022  0.871  0.819  1.0
  Ca  Ca2  1  0.522  0.629  0.181  1.0
  Ca  Ca3  1  0.978  0.371  0.681  1.0
  V  V4  1  0.012  0.383  0.337  1.0
  V  V5  1  0.488  0.617  0.837  1.0
  V  V6  1  0.988  0.883  0.163  1.0
  V  V7  1  0.512  0.117  0.663  1.0
  Cu  Cu8  1  0.254  0.253  0.999  1.0
  Cu  Cu9  1  0.246  0.747  0.499  1.0
  Cu  Cu10  1  0.746  0.753  0.501  1.0
  Cu  Cu11  1  0.754  0.247  0.001  1.0
  H  H12  1  0.988  0.513  0.983  1.0
  H  H13  1  0.512  0.487  0.483  1.0
  H  H14  1  0.012  0.013  0.517  1.0
  H  H15  1  0.488  0.987  0.017  1.0
  O  O16  1  0.070  0.203  0.444  1.0
  O  O17  1  0.430  0.797  0.944  1.0
  O  O18  1  0.930  0.703  0.056  1.0
  O  O19  1  0.570  0.297  0.556  1.0
  O  O20  1  0.247  0.395  0.226  1.0
  O  O21  1  0.253  0.605  0.726  1.0
  O  O22  1  0.753  0.895  0.274  1.0
  O  O23  1  0.747  0.105  0.774  1.0
  O  O24  1  0.008  0.068  0.041  1.0
  O  O25  1  0.492  0.932  0.541  1.0
  O  O26  1  0.992  0.568  0.459  1.0
  O  O27  1  0.508  0.432  0.959  1.0
  O  O28  1  0.500  0.106  0.067  1.0
  O  O29  1  0.000  0.894  0.567  1.0
  O  O30  1  0.500  0.606  0.433  1.0
  O  O31  1  1.000  0.394  0.933  1.0
  O  O32  1  0.258  0.140  0.755  1.0
  O  O33  1  0.242  0.860  0.255  1.0
  O  O34  1  0.742  0.640  0.745  1.0
  O  O35  1  0.758  0.360  0.245  1.0
[/CIF]
.
The structure described by CaVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form VO4 tetrahedra that share corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. Cu(1) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted CuO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra and edges with two equivalent Cu(1)O6 octahedra. H(1) is bonded in a distorted linear geometry to one O(1) and one O(4) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one Cu(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one H(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one Cu(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), and two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Cu(1), and one H(1) atom. is represented by the CIF card [CIF]
data_CaVCuHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.858
_cell_length_b   7.443
_cell_length_c   9.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.682
_cell_formula_units_Z   4
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
  Ca  Ca0  1  0.478  0.129  0.319  1.0
  Ca  Ca1  1  0.022  0.871  0.819  1.0
  Ca  Ca2  1  0.522  0.629  0.181  1.0
  Ca  Ca3  1  0.978  0.371  0.681  1.0
  V  V4  1  0.012  0.383  0.337  1.0
  V  V5  1  0.488  0.617  0.837  1.0
  V  V6  1  0.988  0.883  0.163  1.0
  V  V7  1  0.512  0.117  0.663  1.0
  Cu  Cu8  1  0.254  0.253  0.999  1.0
  Cu  Cu9  1  0.246  0.747  0.499  1.0
  Cu  Cu10  1  0.746  0.753  0.501  1.0
  Cu  Cu11  1  0.754  0.247  0.001  1.0
  H  H12  1  0.988  0.513  0.983  1.0
  H  H13  1  0.512  0.487  0.483  1.0
  H  H14  1  0.012  0.013  0.517  1.0
  H  H15  1  0.488  0.987  0.017  1.0
  O  O16  1  0.070  0.203  0.444  1.0
  O  O17  1  0.430  0.797  0.944  1.0
  O  O18  1  0.930  0.703  0.056  1.0
  O  O19  1  0.570  0.297  0.556  1.0
  O  O20  1  0.247  0.395  0.226  1.0
  O  O21  1  0.253  0.605  0.726  1.0
  O  O22  1  0.753  0.895  0.274  1.0
  O  O23  1  0.747  0.105  0.774  1.0
  O  O24  1  0.008  0.068  0.041  1.0
  O  O25  1  0.492  0.932  0.541  1.0
  O  O26  1  0.992  0.568  0.459  1.0
  O  O27  1  0.508  0.432  0.959  1.0
  O  O28  1  0.500  0.106  0.067  1.0
  O  O29  1  0.000  0.894  0.567  1.0
  O  O30  1  0.500  0.606  0.433  1.0
  O  O31  1  1.000  0.394  0.933  1.0
  O  O32  1  0.258  0.140  0.755  1.0
  O  O33  1  0.242  0.860  0.255  1.0
  O  O34  1  0.742  0.640  0.745  1.0
  O  O35  1  0.758  0.360  0.245  1.0
[/CIF]
.