The compound described by NaHf2VF11 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent F(3), two equivalent F(5), and four equivalent F(1) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Hf(1)F7 pentagonal bipyramids, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Hf(1)F7 pentagonal bipyramids. Hf(1) is bonded to one F(2), one F(4), one F(5), two equivalent F(1), and two equivalent F(3) atoms to form HfF7 pentagonal bipyramids that share  a cornercorner with one Na(1)F8 hexagonal bipyramid, corners with three equivalent V(1)F6 octahedra,  a cornercorner with one Hf(1)F7 pentagonal bipyramid, edges with two equivalent Na(1)F8 hexagonal bipyramids, and  an edgeedge with one Hf(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 5-33°. V(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Hf(1)F7 pentagonal bipyramids and edges with two equivalent Na(1)F8 hexagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one V(1) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent Hf(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Hf(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Hf(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Na(1) and one Hf(1) atom. is represented by the CIF file [CIF]
data_NaHf2VF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   5.758
_cell_length_c   7.817
_cell_angle_alpha   69.498
_cell_angle_beta   69.498
_cell_angle_gamma   73.131
_symmetry_Int_Tables_number   1
_cell_volume   223.196
_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  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.496  0.496  0.234  1.0
  Hf  Hf2  1  0.504  0.504  0.766  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.198  0.777  0.307  1.0
  F  F5  1  0.223  0.802  0.693  1.0
  F  F6  1  0.802  0.223  0.693  1.0
  F  F7  1  0.777  0.198  0.307  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.668  0.332  0.000  1.0
  F  F10  1  0.332  0.668  0.000  1.0
  F  F11  1  0.746  0.746  0.649  1.0
  F  F12  1  0.254  0.254  0.351  1.0
  F  F13  1  0.731  0.731  0.112  1.0
  F  F14  1  0.269  0.269  0.888  1.0
[/CIF]
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The compound described by NaHf2VF11 crystallizes in the monoclinic C2/m space group. Na(1) is bonded to two equivalent F(3), two equivalent F(5), and four equivalent F(1) atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent Hf(1)F7 pentagonal bipyramids, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Hf(1)F7 pentagonal bipyramids. Hf(1) is bonded to one F(2), one F(4), one F(5), two equivalent F(1), and two equivalent F(3) atoms to form HfF7 pentagonal bipyramids that share  a cornercorner with one Na(1)F8 hexagonal bipyramid, corners with three equivalent V(1)F6 octahedra,  a cornercorner with one Hf(1)F7 pentagonal bipyramid, edges with two equivalent Na(1)F8 hexagonal bipyramids, and  an edgeedge with one Hf(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 5-33°. V(1) is bonded to two equivalent F(4) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Hf(1)F7 pentagonal bipyramids and edges with two equivalent Na(1)F8 hexagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Hf(1), and one V(1) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent Hf(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Na(1) and two equivalent Hf(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to one Hf(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Na(1) and one Hf(1) atom. is represented by the CIF file [CIF]
data_NaHf2VF11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.758
_cell_length_b   5.758
_cell_length_c   7.817
_cell_angle_alpha   69.498
_cell_angle_beta   69.498
_cell_angle_gamma   73.131
_symmetry_Int_Tables_number   1
_cell_volume   223.196
_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  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.496  0.496  0.234  1.0
  Hf  Hf2  1  0.504  0.504  0.766  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  F  F4  1  0.198  0.777  0.307  1.0
  F  F5  1  0.223  0.802  0.693  1.0
  F  F6  1  0.802  0.223  0.693  1.0
  F  F7  1  0.777  0.198  0.307  1.0
  F  F8  1  0.500  0.500  0.500  1.0
  F  F9  1  0.668  0.332  0.000  1.0
  F  F10  1  0.332  0.668  0.000  1.0
  F  F11  1  0.746  0.746  0.649  1.0
  F  F12  1  0.254  0.254  0.351  1.0
  F  F13  1  0.731  0.731  0.112  1.0
  F  F14  1  0.269  0.269  0.888  1.0
[/CIF]
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