The structure described by NaV3H6(SO7)2 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form NaO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Na(1)O12 cuboctahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one V(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent V(1), and one H(1) atom. is represented by the CIF card [CIF]
data_NaV3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.130
_cell_length_b   7.130
_cell_length_c   7.130
_cell_angle_alpha   62.649
_cell_angle_beta   62.655
_cell_angle_gamma   62.643
_symmetry_Int_Tables_number   1
_cell_volume   271.425
_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
  H  H0  1  0.285  0.700  0.700  1.0
  H  H1  1  0.700  0.285  0.700  1.0
  H  H2  1  0.700  0.700  0.285  1.0
  H  H3  1  0.715  0.300  0.300  1.0
  H  H4  1  0.300  0.715  0.300  1.0
  H  H5  1  0.300  0.300  0.715  1.0
  Na  Na6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.396  0.396  0.396  1.0
  O  O8  1  0.604  0.604  0.604  1.0
  O  O9  1  0.171  0.501  0.171  1.0
  O  O10  1  0.171  0.171  0.501  1.0
  O  O11  1  0.501  0.171  0.171  1.0
  O  O12  1  0.829  0.499  0.829  1.0
  O  O13  1  0.829  0.829  0.499  1.0
  O  O14  1  0.499  0.829  0.829  1.0
  O  O15  1  0.878  0.259  0.259  1.0
  O  O16  1  0.259  0.878  0.259  1.0
  O  O17  1  0.259  0.259  0.878  1.0
  O  O18  1  0.122  0.741  0.741  1.0
  O  O19  1  0.741  0.122  0.741  1.0
  O  O20  1  0.741  0.741  0.122  1.0
  S  S21  1  0.310  0.310  0.310  1.0
  S  S22  1  0.690  0.690  0.690  1.0
  V  V23  1  1.000  0.500  0.000  1.0
  V  V24  1  0.000  1.000  0.500  1.0
  V  V25  1  0.500  0.000  1.000  1.0
[/CIF]
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The structure described by NaV3H6(SO7)2 crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form NaO12 cuboctahedra that share corners with six equivalent S(1)O4 tetrahedra and faces with six equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent S(1)O4 tetrahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. H(1) is bonded in a single-bond geometry to one O(3) atom. S(1) is bonded to one O(1) and three equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Na(1)O12 cuboctahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1), one V(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), two equivalent V(1), and one H(1) atom. is represented by the CIF card [CIF]
data_NaV3H6(SO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.130
_cell_length_b   7.130
_cell_length_c   7.130
_cell_angle_alpha   62.649
_cell_angle_beta   62.655
_cell_angle_gamma   62.643
_symmetry_Int_Tables_number   1
_cell_volume   271.425
_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
  H  H0  1  0.285  0.700  0.700  1.0
  H  H1  1  0.700  0.285  0.700  1.0
  H  H2  1  0.700  0.700  0.285  1.0
  H  H3  1  0.715  0.300  0.300  1.0
  H  H4  1  0.300  0.715  0.300  1.0
  H  H5  1  0.300  0.300  0.715  1.0
  Na  Na6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.396  0.396  0.396  1.0
  O  O8  1  0.604  0.604  0.604  1.0
  O  O9  1  0.171  0.501  0.171  1.0
  O  O10  1  0.171  0.171  0.501  1.0
  O  O11  1  0.501  0.171  0.171  1.0
  O  O12  1  0.829  0.499  0.829  1.0
  O  O13  1  0.829  0.829  0.499  1.0
  O  O14  1  0.499  0.829  0.829  1.0
  O  O15  1  0.878  0.259  0.259  1.0
  O  O16  1  0.259  0.878  0.259  1.0
  O  O17  1  0.259  0.259  0.878  1.0
  O  O18  1  0.122  0.741  0.741  1.0
  O  O19  1  0.741  0.122  0.741  1.0
  O  O20  1  0.741  0.741  0.122  1.0
  S  S21  1  0.310  0.310  0.310  1.0
  S  S22  1  0.690  0.690  0.690  1.0
  V  V23  1  1.000  0.500  0.000  1.0
  V  V24  1  0.000  1.000  0.500  1.0
  V  V25  1  0.500  0.000  1.000  1.0
[/CIF]
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