The material structure described by Na3TbV2O8 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one O(1) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. Tb(1) is bonded to six equivalent O(2) atoms to form TbO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(2), one Tb(1), and one V(1) atom. is represented by the CIF file [CIF]
data_Na3TbV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.921
_cell_length_c   7.170
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.697
_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  0.333  0.667  0.680  1.0
  Na  Na1  1  0.667  0.333  0.320  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Tb  Tb3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.333  0.667  0.219  1.0
  V  V5  1  0.667  0.333  0.781  1.0
  O  O6  1  0.333  0.667  0.985  1.0
  O  O7  1  0.667  0.333  0.015  1.0
  O  O8  1  0.173  0.827  0.308  1.0
  O  O9  1  0.827  0.173  0.692  1.0
  O  O10  1  0.173  0.347  0.308  1.0
  O  O11  1  0.827  0.653  0.692  1.0
  O  O12  1  0.653  0.827  0.308  1.0
  O  O13  1  0.347  0.173  0.692  1.0
[/CIF]
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The material structure described by Na3TbV2O8 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one O(1) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to six equivalent O(2) atoms. Tb(1) is bonded to six equivalent O(2) atoms to form TbO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Tb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Na(1) and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(2), one Tb(1), and one V(1) atom. is represented by the CIF file [CIF]
data_Na3TbV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.921
_cell_length_c   7.170
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   217.697
_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  0.333  0.667  0.680  1.0
  Na  Na1  1  0.667  0.333  0.320  1.0
  Na  Na2  1  0.000  0.000  0.000  1.0
  Tb  Tb3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.333  0.667  0.219  1.0
  V  V5  1  0.667  0.333  0.781  1.0
  O  O6  1  0.333  0.667  0.985  1.0
  O  O7  1  0.667  0.333  0.015  1.0
  O  O8  1  0.173  0.827  0.308  1.0
  O  O9  1  0.827  0.173  0.692  1.0
  O  O10  1  0.173  0.347  0.308  1.0
  O  O11  1  0.827  0.653  0.692  1.0
  O  O12  1  0.653  0.827  0.308  1.0
  O  O13  1  0.347  0.173  0.692  1.0
[/CIF]
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