The material structure described by Nb5OF14 is alpha Rhenium trioxide-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form NbF6 octahedra that share  a cornercorner with one Nb(1)F6 octahedra, corners with two equivalent Nb(3)F6 octahedra, and corners with three equivalent Nb(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Nb site, Nb(2) is bonded to one O(1), one F(1), one F(2), one F(4), one F(7), and one F(8) atom to form NbOF5 octahedra that share  a cornercorner with one Nb(3)F6 octahedra, corners with two equivalent Nb(2)OF5 octahedra, and corners with three equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third Nb site, Nb(3) is bonded to two equivalent F(3), two equivalent F(6), and two equivalent F(7) atoms to form NbF6 octahedra that share corners with two equivalent Nb(2)OF5 octahedra and corners with four equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. O(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the sixth F site, F(6) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5OF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   7.208
_cell_length_c   9.334
_cell_angle_alpha   105.481
_cell_angle_beta   108.155
_cell_angle_gamma   89.412
_symmetry_Int_Tables_number   1
_cell_volume   360.799
_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
  Nb  Nb0  1  0.403  0.096  0.299  1.0
  Nb  Nb1  1  0.597  0.904  0.701  1.0
  Nb  Nb2  1  0.813  0.684  0.091  1.0
  Nb  Nb3  1  0.000  0.500  0.500  1.0
  Nb  Nb4  1  0.187  0.316  0.909  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.904  0.101  0.801  1.0
  F  F7  1  0.300  0.199  0.100  1.0
  F  F8  1  0.201  0.300  0.400  1.0
  F  F9  1  0.395  0.105  0.803  1.0
  F  F10  1  0.799  0.700  0.600  1.0
  F  F11  1  0.500  0.000  0.500  1.0
  F  F12  1  0.096  0.899  0.199  1.0
  F  F13  1  0.702  0.301  0.401  1.0
  F  F14  1  0.298  0.699  0.599  1.0
  F  F15  1  0.605  0.895  0.197  1.0
  F  F16  1  0.700  0.801  0.900  1.0
  F  F17  1  0.102  0.399  0.701  1.0
  F  F18  1  0.898  0.601  0.299  1.0
  F  F19  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Nb5OF14 is alpha Rhenium trioxide-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form NbF6 octahedra that share  a cornercorner with one Nb(1)F6 octahedra, corners with two equivalent Nb(3)F6 octahedra, and corners with three equivalent Nb(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Nb site, Nb(2) is bonded to one O(1), one F(1), one F(2), one F(4), one F(7), and one F(8) atom to form NbOF5 octahedra that share  a cornercorner with one Nb(3)F6 octahedra, corners with two equivalent Nb(2)OF5 octahedra, and corners with three equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third Nb site, Nb(3) is bonded to two equivalent F(3), two equivalent F(6), and two equivalent F(7) atoms to form NbF6 octahedra that share corners with two equivalent Nb(2)OF5 octahedra and corners with four equivalent Nb(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. O(1) is bonded in a linear geometry to two equivalent Nb(2) atoms. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the sixth F site, F(6) is bonded in a linear geometry to one Nb(1) and one Nb(3) atom. In the seventh F site, F(7) is bonded in a linear geometry to one Nb(2) and one Nb(3) atom. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb5OF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.875
_cell_length_b   7.208
_cell_length_c   9.334
_cell_angle_alpha   105.481
_cell_angle_beta   108.155
_cell_angle_gamma   89.412
_symmetry_Int_Tables_number   1
_cell_volume   360.799
_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
  Nb  Nb0  1  0.403  0.096  0.299  1.0
  Nb  Nb1  1  0.597  0.904  0.701  1.0
  Nb  Nb2  1  0.813  0.684  0.091  1.0
  Nb  Nb3  1  0.000  0.500  0.500  1.0
  Nb  Nb4  1  0.187  0.316  0.909  1.0
  O  O5  1  0.000  0.500  0.000  1.0
  F  F6  1  0.904  0.101  0.801  1.0
  F  F7  1  0.300  0.199  0.100  1.0
  F  F8  1  0.201  0.300  0.400  1.0
  F  F9  1  0.395  0.105  0.803  1.0
  F  F10  1  0.799  0.700  0.600  1.0
  F  F11  1  0.500  0.000  0.500  1.0
  F  F12  1  0.096  0.899  0.199  1.0
  F  F13  1  0.702  0.301  0.401  1.0
  F  F14  1  0.298  0.699  0.599  1.0
  F  F15  1  0.605  0.895  0.197  1.0
  F  F16  1  0.700  0.801  0.900  1.0
  F  F17  1  0.102  0.399  0.701  1.0
  F  F18  1  0.898  0.601  0.299  1.0
  F  F19  1  0.500  0.500  0.000  1.0
[/CIF]
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