The material described by NbVO5 crystallizes in the tetragonal P4/n space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbVO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   6.880
_cell_length_c   4.299
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.489
_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
  Nb  Nb0  1  0.000  0.500  0.798  1.0
  Nb  Nb1  1  0.500  0.000  0.202  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.492  0.290  0.276  1.0
  O  O5  1  0.710  0.492  0.724  1.0
  O  O6  1  0.000  0.500  0.212  1.0
  O  O7  1  0.290  0.508  0.724  1.0
  O  O8  1  0.508  0.710  0.276  1.0
  O  O9  1  0.992  0.790  0.724  1.0
  O  O10  1  0.210  0.992  0.276  1.0
  O  O11  1  0.500  0.000  0.788  1.0
  O  O12  1  0.790  0.008  0.276  1.0
  O  O13  1  0.008  0.210  0.724  1.0
[/CIF]
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The material described by NbVO5 crystallizes in the tetragonal P4/n space group. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. V(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_NbVO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.880
_cell_length_b   6.880
_cell_length_c   4.299
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.489
_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
  Nb  Nb0  1  0.000  0.500  0.798  1.0
  Nb  Nb1  1  0.500  0.000  0.202  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.492  0.290  0.276  1.0
  O  O5  1  0.710  0.492  0.724  1.0
  O  O6  1  0.000  0.500  0.212  1.0
  O  O7  1  0.290  0.508  0.724  1.0
  O  O8  1  0.508  0.710  0.276  1.0
  O  O9  1  0.992  0.790  0.724  1.0
  O  O10  1  0.210  0.992  0.276  1.0
  O  O11  1  0.500  0.000  0.788  1.0
  O  O12  1  0.790  0.008  0.276  1.0
  O  O13  1  0.008  0.210  0.724  1.0
[/CIF]
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