The material structure described by NaV3(PbO3)4 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one Pb(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one V(1) and two equivalent Pb(1) atoms. In the third O site, O(2) is bonded in a distorted single-bond geometry to one V(1) and two equivalent Pb(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.288
_cell_length_b   10.288
_cell_length_c   7.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   679.527
_cell_formula_units_Z   2
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  0.009  1.0
  Na  Na1  1  0.667  0.333  0.509  1.0
  V  V2  1  0.604  0.623  0.751  1.0
  V  V3  1  0.020  0.396  0.751  1.0
  V  V4  1  0.377  0.980  0.751  1.0
  V  V5  1  0.396  0.377  0.251  1.0
  V  V6  1  0.980  0.604  0.251  1.0
  V  V7  1  0.623  0.020  0.251  1.0
  Pb  Pb8  1  0.005  0.747  0.749  1.0
  Pb  Pb9  1  0.742  0.995  0.749  1.0
  Pb  Pb10  1  0.253  0.258  0.749  1.0
  Pb  Pb11  1  0.995  0.253  0.249  1.0
  Pb  Pb12  1  0.258  0.005  0.249  1.0
  Pb  Pb13  1  0.747  0.742  0.249  1.0
  Pb  Pb14  1  0.667  0.333  0.979  1.0
  Pb  Pb15  1  0.333  0.667  0.479  1.0
  O  O16  1  0.258  0.915  0.565  1.0
  O  O17  1  0.656  0.742  0.565  1.0
  O  O18  1  0.085  0.344  0.565  1.0
  O  O19  1  0.742  0.085  0.065  1.0
  O  O20  1  0.344  0.258  0.065  1.0
  O  O21  1  0.915  0.656  0.065  1.0
  O  O22  1  0.744  0.083  0.435  1.0
  O  O23  1  0.339  0.256  0.435  1.0
  O  O24  1  0.917  0.661  0.435  1.0
  O  O25  1  0.256  0.917  0.935  1.0
  O  O26  1  0.661  0.744  0.935  1.0
  O  O27  1  0.083  0.339  0.935  1.0
  O  O28  1  0.104  0.594  0.751  1.0
  O  O29  1  0.490  0.896  0.751  1.0
  O  O30  1  0.406  0.510  0.751  1.0
  O  O31  1  0.896  0.406  0.251  1.0
  O  O32  1  0.510  0.104  0.251  1.0
  O  O33  1  0.594  0.490  0.251  1.0
  O  O34  1  0.693  0.517  0.752  1.0
  O  O35  1  0.824  0.307  0.752  1.0
  O  O36  1  0.483  0.176  0.752  1.0
  O  O37  1  0.307  0.483  0.252  1.0
  O  O38  1  0.176  0.693  0.252  1.0
  O  O39  1  0.517  0.824  0.252  1.0
[/CIF]
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The material structure described by NaV3(PbO3)4 crystallizes in the hexagonal P6_3 space group. Na(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. V(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Pb site, Pb(2) is bonded in a 3-coordinate geometry to three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one Pb(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one V(1) and two equivalent Pb(1) atoms. In the third O site, O(2) is bonded in a distorted single-bond geometry to one V(1) and two equivalent Pb(1) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one V(1), and one Pb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV3(PbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.288
_cell_length_b   10.288
_cell_length_c   7.413
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   679.527
_cell_formula_units_Z   2
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  0.009  1.0
  Na  Na1  1  0.667  0.333  0.509  1.0
  V  V2  1  0.604  0.623  0.751  1.0
  V  V3  1  0.020  0.396  0.751  1.0
  V  V4  1  0.377  0.980  0.751  1.0
  V  V5  1  0.396  0.377  0.251  1.0
  V  V6  1  0.980  0.604  0.251  1.0
  V  V7  1  0.623  0.020  0.251  1.0
  Pb  Pb8  1  0.005  0.747  0.749  1.0
  Pb  Pb9  1  0.742  0.995  0.749  1.0
  Pb  Pb10  1  0.253  0.258  0.749  1.0
  Pb  Pb11  1  0.995  0.253  0.249  1.0
  Pb  Pb12  1  0.258  0.005  0.249  1.0
  Pb  Pb13  1  0.747  0.742  0.249  1.0
  Pb  Pb14  1  0.667  0.333  0.979  1.0
  Pb  Pb15  1  0.333  0.667  0.479  1.0
  O  O16  1  0.258  0.915  0.565  1.0
  O  O17  1  0.656  0.742  0.565  1.0
  O  O18  1  0.085  0.344  0.565  1.0
  O  O19  1  0.742  0.085  0.065  1.0
  O  O20  1  0.344  0.258  0.065  1.0
  O  O21  1  0.915  0.656  0.065  1.0
  O  O22  1  0.744  0.083  0.435  1.0
  O  O23  1  0.339  0.256  0.435  1.0
  O  O24  1  0.917  0.661  0.435  1.0
  O  O25  1  0.256  0.917  0.935  1.0
  O  O26  1  0.661  0.744  0.935  1.0
  O  O27  1  0.083  0.339  0.935  1.0
  O  O28  1  0.104  0.594  0.751  1.0
  O  O29  1  0.490  0.896  0.751  1.0
  O  O30  1  0.406  0.510  0.751  1.0
  O  O31  1  0.896  0.406  0.251  1.0
  O  O32  1  0.510  0.104  0.251  1.0
  O  O33  1  0.594  0.490  0.251  1.0
  O  O34  1  0.693  0.517  0.752  1.0
  O  O35  1  0.824  0.307  0.752  1.0
  O  O36  1  0.483  0.176  0.752  1.0
  O  O37  1  0.307  0.483  0.252  1.0
  O  O38  1  0.176  0.693  0.252  1.0
  O  O39  1  0.517  0.824  0.252  1.0
[/CIF]
.