The material described by NaVF6 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one F(4), two equivalent F(3), and four equivalent F(1) atoms to form distorted NaF7 pentagonal bipyramids that share corners with five equivalent V(1)F6 octahedra,  an edgeedge with one V(1)F6 octahedra, and edges with two equivalent Na(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 20-40°. V(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form VF6 octahedra that share corners with five equivalent Na(1)F7 pentagonal bipyramids and  an edgeedge with one Na(1)F7 pentagonal bipyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Na(1) and one V(1) atom. is represented by the CIF card [CIF]
data_NaVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   7.586
_cell_length_c   9.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.936
_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
  Na  Na0  1  0.750  0.166  0.005  1.0
  Na  Na1  1  0.250  0.666  0.495  1.0
  Na  Na2  1  0.250  0.834  0.995  1.0
  Na  Na3  1  0.750  0.334  0.505  1.0
  V  V4  1  0.250  0.116  0.271  1.0
  V  V5  1  0.250  0.384  0.771  1.0
  V  V6  1  0.750  0.616  0.229  1.0
  V  V7  1  0.750  0.884  0.729  1.0
  F  F8  1  0.538  0.952  0.860  1.0
  F  F9  1  0.250  0.172  0.696  1.0
  F  F10  1  0.538  0.548  0.360  1.0
  F  F11  1  0.971  0.827  0.607  1.0
  F  F12  1  0.750  0.828  0.304  1.0
  F  F13  1  0.462  0.048  0.140  1.0
  F  F14  1  0.529  0.827  0.607  1.0
  F  F15  1  0.250  0.893  0.336  1.0
  F  F16  1  0.250  0.607  0.836  1.0
  F  F17  1  0.029  0.327  0.893  1.0
  F  F18  1  0.962  0.548  0.360  1.0
  F  F19  1  0.750  0.393  0.164  1.0
  F  F20  1  0.462  0.452  0.640  1.0
  F  F21  1  0.029  0.173  0.393  1.0
  F  F22  1  0.038  0.452  0.640  1.0
  F  F23  1  0.038  0.048  0.140  1.0
  F  F24  1  0.750  0.672  0.804  1.0
  F  F25  1  0.971  0.673  0.107  1.0
  F  F26  1  0.962  0.952  0.860  1.0
  F  F27  1  0.529  0.673  0.107  1.0
  F  F28  1  0.471  0.173  0.393  1.0
  F  F29  1  0.250  0.328  0.196  1.0
  F  F30  1  0.750  0.107  0.664  1.0
  F  F31  1  0.471  0.327  0.893  1.0
[/CIF]
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The material described by NaVF6 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one F(4), two equivalent F(3), and four equivalent F(1) atoms to form distorted NaF7 pentagonal bipyramids that share corners with five equivalent V(1)F6 octahedra,  an edgeedge with one V(1)F6 octahedra, and edges with two equivalent Na(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 20-40°. V(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form VF6 octahedra that share corners with five equivalent Na(1)F7 pentagonal bipyramids and  an edgeedge with one Na(1)F7 pentagonal bipyramid. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Na(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Na(1) and one V(1) atom. is represented by the CIF card [CIF]
data_NaVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.836
_cell_length_b   7.586
_cell_length_c   9.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   415.936
_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
  Na  Na0  1  0.750  0.166  0.005  1.0
  Na  Na1  1  0.250  0.666  0.495  1.0
  Na  Na2  1  0.250  0.834  0.995  1.0
  Na  Na3  1  0.750  0.334  0.505  1.0
  V  V4  1  0.250  0.116  0.271  1.0
  V  V5  1  0.250  0.384  0.771  1.0
  V  V6  1  0.750  0.616  0.229  1.0
  V  V7  1  0.750  0.884  0.729  1.0
  F  F8  1  0.538  0.952  0.860  1.0
  F  F9  1  0.250  0.172  0.696  1.0
  F  F10  1  0.538  0.548  0.360  1.0
  F  F11  1  0.971  0.827  0.607  1.0
  F  F12  1  0.750  0.828  0.304  1.0
  F  F13  1  0.462  0.048  0.140  1.0
  F  F14  1  0.529  0.827  0.607  1.0
  F  F15  1  0.250  0.893  0.336  1.0
  F  F16  1  0.250  0.607  0.836  1.0
  F  F17  1  0.029  0.327  0.893  1.0
  F  F18  1  0.962  0.548  0.360  1.0
  F  F19  1  0.750  0.393  0.164  1.0
  F  F20  1  0.462  0.452  0.640  1.0
  F  F21  1  0.029  0.173  0.393  1.0
  F  F22  1  0.038  0.452  0.640  1.0
  F  F23  1  0.038  0.048  0.140  1.0
  F  F24  1  0.750  0.672  0.804  1.0
  F  F25  1  0.971  0.673  0.107  1.0
  F  F26  1  0.962  0.952  0.860  1.0
  F  F27  1  0.529  0.673  0.107  1.0
  F  F28  1  0.471  0.173  0.393  1.0
  F  F29  1  0.250  0.328  0.196  1.0
  F  F30  1  0.750  0.107  0.664  1.0
  F  F31  1  0.471  0.327  0.893  1.0
[/CIF]
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