The material described by Na3V3H6O7 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a bent 150 degrees geometry to one O(2) and one O(7) atom. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one O(3) atom. In the third Na site, Na(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(6) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded in a bent 150 degrees geometry to one O(1) and one O(4) atom. In the second V site, V(2) is bonded in a bent 150 degrees geometry to one O(2) and one O(4) atom. In the third V site, V(3) is bonded in a bent 150 degrees geometry to one O(3) and one O(4) atom. There are six 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 single-bond geometry to one O(5) and one O(6) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one O(7) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one V(1), and one H(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Na(1) and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one H(1), one H(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(3), one H(2), and one H(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one H(3), and one H(6) atom. is represented by the CIF card [CIF]
data_Na3V3H6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.367
_cell_length_b   9.534
_cell_length_c   9.200
_cell_angle_alpha   116.244
_cell_angle_beta   99.179
_cell_angle_gamma   91.602
_symmetry_Int_Tables_number   1
_cell_volume   877.376
_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
  Na  Na0  1  0.869  0.522  0.691  1.0
  Na  Na1  1  0.908  0.878  0.515  1.0
  Na  Na2  1  0.550  0.894  0.983  1.0
  V  V3  1  0.802  0.945  0.857  1.0
  V  V4  1  0.046  0.839  0.858  1.0
  V  V5  1  0.937  0.010  0.192  1.0
  H  H6  1  0.729  0.620  0.996  1.0
  H  H7  1  0.605  0.721  0.134  1.0
  H  H8  1  0.672  0.670  0.775  1.0
  H  H9  1  0.790  0.757  0.177  1.0
  H  H10  1  0.492  0.776  0.223  1.0
  H  H11  1  0.613  0.493  0.735  1.0
  O  O12  1  0.663  0.825  0.795  1.0
  O  O13  1  0.051  0.638  0.765  1.0
  O  O14  1  0.877  0.922  0.301  1.0
  O  O15  1  0.962  0.015  0.989  1.0
  O  O16  1  0.730  0.659  0.115  1.0
  O  O17  1  0.525  0.770  0.130  1.0
  O  O18  1  0.690  0.556  0.769  1.0
[/CIF]
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The material described by Na3V3H6O7 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a bent 150 degrees geometry to one O(2) and one O(7) atom. In the second Na site, Na(2) is bonded in a distorted single-bond geometry to one O(3) atom. In the third Na site, Na(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(6) atom. There are three inequivalent V sites. In the first V site, V(1) is bonded in a bent 150 degrees geometry to one O(1) and one O(4) atom. In the second V site, V(2) is bonded in a bent 150 degrees geometry to one O(2) and one O(4) atom. In the third V site, V(3) is bonded in a bent 150 degrees geometry to one O(3) and one O(4) atom. There are six 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 single-bond geometry to one O(5) and one O(6) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one O(1) and one O(7) atom. In the fourth H site, H(4) is bonded in a distorted linear geometry to one O(3) and one O(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one V(1), and one H(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one Na(1) and one V(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one V(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one H(1), one H(2), and one H(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(3), one H(2), and one H(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(1), one H(3), and one H(6) atom. is represented by the CIF card [CIF]
data_Na3V3H6O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.367
_cell_length_b   9.534
_cell_length_c   9.200
_cell_angle_alpha   116.244
_cell_angle_beta   99.179
_cell_angle_gamma   91.602
_symmetry_Int_Tables_number   1
_cell_volume   877.376
_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
  Na  Na0  1  0.869  0.522  0.691  1.0
  Na  Na1  1  0.908  0.878  0.515  1.0
  Na  Na2  1  0.550  0.894  0.983  1.0
  V  V3  1  0.802  0.945  0.857  1.0
  V  V4  1  0.046  0.839  0.858  1.0
  V  V5  1  0.937  0.010  0.192  1.0
  H  H6  1  0.729  0.620  0.996  1.0
  H  H7  1  0.605  0.721  0.134  1.0
  H  H8  1  0.672  0.670  0.775  1.0
  H  H9  1  0.790  0.757  0.177  1.0
  H  H10  1  0.492  0.776  0.223  1.0
  H  H11  1  0.613  0.493  0.735  1.0
  O  O12  1  0.663  0.825  0.795  1.0
  O  O13  1  0.051  0.638  0.765  1.0
  O  O14  1  0.877  0.922  0.301  1.0
  O  O15  1  0.962  0.015  0.989  1.0
  O  O16  1  0.730  0.659  0.115  1.0
  O  O17  1  0.525  0.770  0.130  1.0
  O  O18  1  0.690  0.556  0.769  1.0
[/CIF]
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