The material described by NbSeF9 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three NbSeF9 clusters. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one F(10), one F(11), one F(2), one F(3), one F(6), and one F(7) atom to form NbF6 octahedra that share  a cornercorner with one Se(2)F6 octahedra and corners with two equivalent Se(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Nb site, Nb(2) is bonded to three equivalent F(4) and three equivalent F(5) atoms to form NbF6 octahedra that share corners with three equivalent Se(1)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one F(1), one F(11), one F(3), one F(5), one F(8), and one F(9) atom to form distorted SeF6 octahedra that share  a cornercorner with one Nb(2)F6 octahedra and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Se site, Se(2) is bonded to three equivalent F(12) and three equivalent F(2) atoms to form distorted SeF6 octahedra that share corners with three equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are twelve inequivalent F sites. In the first F site, F(4) is bonded in a single-bond geometry to one Nb(2) atom. In the second F site, F(5) is bonded in a linear geometry to one Nb(2) and one Se(1) atom. In the third F site, F(6) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth F site, F(7) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth F site, F(8) is bonded in a single-bond geometry to one Se(1) atom. In the sixth F site, F(9) is bonded in a single-bond geometry to one Se(1) atom. In the seventh F site, F(10) is bonded in a single-bond geometry to one Nb(1) atom. In the eighth F site, F(11) is bonded in a linear geometry to one Nb(1) and one Se(1) atom. In the ninth F site, F(12) is bonded in a single-bond geometry to one Se(2) atom. In the tenth F site, F(1) is bonded in a single-bond geometry to one Se(1) atom. In the eleventh F site, F(2) is bonded in a linear geometry to one Nb(1) and one Se(2) atom. In the twelfth F site, F(3) is bonded in a distorted linear geometry to one Nb(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbSeF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.772
_cell_length_b   8.772
_cell_length_c   8.772
_cell_angle_alpha   92.763
_cell_angle_beta   92.763
_cell_angle_gamma   92.763
_symmetry_Int_Tables_number   1
_cell_volume   672.462
_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
  Nb  Nb0  1  0.999  0.769  0.340  1.0
  Nb  Nb1  1  0.340  0.999  0.769  1.0
  Nb  Nb2  1  0.769  0.340  0.999  1.0
  Nb  Nb3  1  0.405  0.405  0.405  1.0
  Se  Se4  1  0.457  0.938  0.245  1.0
  Se  Se5  1  0.245  0.457  0.938  1.0
  Se  Se6  1  0.938  0.245  0.457  1.0
  Se  Se7  1  0.876  0.876  0.876  1.0
  F  F8  1  0.904  0.428  0.514  1.0
  F  F9  1  0.428  0.514  0.904  1.0
  F  F10  1  0.514  0.904  0.428  1.0
  F  F11  1  0.819  0.128  0.937  1.0
  F  F12  1  0.128  0.937  0.819  1.0
  F  F13  1  0.937  0.819  0.128  1.0
  F  F14  1  0.840  0.287  0.206  1.0
  F  F15  1  0.287  0.206  0.840  1.0
  F  F16  1  0.455  0.357  0.607  1.0
  F  F17  1  0.607  0.455  0.357  1.0
  F  F18  1  0.357  0.607  0.455  1.0
  F  F19  1  0.435  0.190  0.333  1.0
  F  F20  1  0.333  0.435  0.190  1.0
  F  F21  1  0.190  0.333  0.435  1.0
  F  F22  1  0.792  0.730  0.378  1.0
  F  F23  1  0.378  0.792  0.730  1.0
  F  F24  1  0.730  0.378  0.792  1.0
  F  F25  1  0.036  0.569  0.268  1.0
  F  F26  1  0.268  0.036  0.569  1.0
  F  F27  1  0.569  0.268  0.036  1.0
  F  F28  1  0.485  0.754  0.183  1.0
  F  F29  1  0.183  0.485  0.754  1.0
  F  F30  1  0.754  0.183  0.485  1.0
  F  F31  1  0.637  0.998  0.202  1.0
  F  F32  1  0.202  0.637  0.998  1.0
  F  F33  1  0.998  0.202  0.637  1.0
  F  F34  1  0.069  0.741  0.542  1.0
  F  F35  1  0.542  0.069  0.741  1.0
  F  F36  1  0.741  0.542  0.069  1.0
  F  F37  1  0.970  0.989  0.393  1.0
  F  F38  1  0.393  0.970  0.989  1.0
  F  F39  1  0.989  0.393  0.970  1.0
  F  F40  1  0.913  0.691  0.828  1.0
  F  F41  1  0.828  0.913  0.691  1.0
  F  F42  1  0.691  0.828  0.913  1.0
  F  F43  1  0.206  0.840  0.287  1.0
[/CIF]
.
The material described by NbSeF9 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three NbSeF9 clusters. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one F(10), one F(11), one F(2), one F(3), one F(6), and one F(7) atom to form NbF6 octahedra that share  a cornercorner with one Se(2)F6 octahedra and corners with two equivalent Se(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Nb site, Nb(2) is bonded to three equivalent F(4) and three equivalent F(5) atoms to form NbF6 octahedra that share corners with three equivalent Se(1)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one F(1), one F(11), one F(3), one F(5), one F(8), and one F(9) atom to form distorted SeF6 octahedra that share  a cornercorner with one Nb(2)F6 octahedra and corners with two equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Se site, Se(2) is bonded to three equivalent F(12) and three equivalent F(2) atoms to form distorted SeF6 octahedra that share corners with three equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are twelve inequivalent F sites. In the first F site, F(4) is bonded in a single-bond geometry to one Nb(2) atom. In the second F site, F(5) is bonded in a linear geometry to one Nb(2) and one Se(1) atom. In the third F site, F(6) is bonded in a single-bond geometry to one Nb(1) atom. In the fourth F site, F(7) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth F site, F(8) is bonded in a single-bond geometry to one Se(1) atom. In the sixth F site, F(9) is bonded in a single-bond geometry to one Se(1) atom. In the seventh F site, F(10) is bonded in a single-bond geometry to one Nb(1) atom. In the eighth F site, F(11) is bonded in a linear geometry to one Nb(1) and one Se(1) atom. In the ninth F site, F(12) is bonded in a single-bond geometry to one Se(2) atom. In the tenth F site, F(1) is bonded in a single-bond geometry to one Se(1) atom. In the eleventh F site, F(2) is bonded in a linear geometry to one Nb(1) and one Se(2) atom. In the twelfth F site, F(3) is bonded in a distorted linear geometry to one Nb(1) and one Se(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbSeF9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.772
_cell_length_b   8.772
_cell_length_c   8.772
_cell_angle_alpha   92.763
_cell_angle_beta   92.763
_cell_angle_gamma   92.763
_symmetry_Int_Tables_number   1
_cell_volume   672.462
_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
  Nb  Nb0  1  0.999  0.769  0.340  1.0
  Nb  Nb1  1  0.340  0.999  0.769  1.0
  Nb  Nb2  1  0.769  0.340  0.999  1.0
  Nb  Nb3  1  0.405  0.405  0.405  1.0
  Se  Se4  1  0.457  0.938  0.245  1.0
  Se  Se5  1  0.245  0.457  0.938  1.0
  Se  Se6  1  0.938  0.245  0.457  1.0
  Se  Se7  1  0.876  0.876  0.876  1.0
  F  F8  1  0.904  0.428  0.514  1.0
  F  F9  1  0.428  0.514  0.904  1.0
  F  F10  1  0.514  0.904  0.428  1.0
  F  F11  1  0.819  0.128  0.937  1.0
  F  F12  1  0.128  0.937  0.819  1.0
  F  F13  1  0.937  0.819  0.128  1.0
  F  F14  1  0.840  0.287  0.206  1.0
  F  F15  1  0.287  0.206  0.840  1.0
  F  F16  1  0.455  0.357  0.607  1.0
  F  F17  1  0.607  0.455  0.357  1.0
  F  F18  1  0.357  0.607  0.455  1.0
  F  F19  1  0.435  0.190  0.333  1.0
  F  F20  1  0.333  0.435  0.190  1.0
  F  F21  1  0.190  0.333  0.435  1.0
  F  F22  1  0.792  0.730  0.378  1.0
  F  F23  1  0.378  0.792  0.730  1.0
  F  F24  1  0.730  0.378  0.792  1.0
  F  F25  1  0.036  0.569  0.268  1.0
  F  F26  1  0.268  0.036  0.569  1.0
  F  F27  1  0.569  0.268  0.036  1.0
  F  F28  1  0.485  0.754  0.183  1.0
  F  F29  1  0.183  0.485  0.754  1.0
  F  F30  1  0.754  0.183  0.485  1.0
  F  F31  1  0.637  0.998  0.202  1.0
  F  F32  1  0.202  0.637  0.998  1.0
  F  F33  1  0.998  0.202  0.637  1.0
  F  F34  1  0.069  0.741  0.542  1.0
  F  F35  1  0.542  0.069  0.741  1.0
  F  F36  1  0.741  0.542  0.069  1.0
  F  F37  1  0.970  0.989  0.393  1.0
  F  F38  1  0.393  0.970  0.989  1.0
  F  F39  1  0.989  0.393  0.970  1.0
  F  F40  1  0.913  0.691  0.828  1.0
  F  F41  1  0.828  0.913  0.691  1.0
  F  F42  1  0.691  0.828  0.913  1.0
  F  F43  1  0.206  0.840  0.287  1.0
[/CIF]
.