The material described by NbV3O8 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nb(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one V(2) atom. In the seventh O site, O(7) is bonded to one Nb(1), one V(2), and two equivalent V(3) atoms to form distorted corner-sharing ONbV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.429
_cell_length_b   6.429
_cell_length_c   6.613
_cell_angle_alpha   74.174
_cell_angle_beta   74.174
_cell_angle_gamma   33.883
_symmetry_Int_Tables_number   1
_cell_volume   146.042
_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  0.308  0.308  0.273  1.0
  V  V1  1  0.601  0.601  0.318  1.0
  V  V2  1  0.399  0.399  0.688  1.0
  V  V3  1  0.692  0.692  0.738  1.0
  O  O4  1  0.862  0.862  0.698  1.0
  O  O5  1  0.765  0.765  0.347  1.0
  O  O6  1  0.638  0.638  0.998  1.0
  O  O7  1  0.560  0.560  0.628  1.0
  O  O8  1  0.441  0.441  0.370  1.0
  O  O9  1  0.368  0.368  0.992  1.0
  O  O10  1  0.233  0.233  0.657  1.0
  O  O11  1  0.134  0.134  0.294  1.0
[/CIF]
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The material described by NbV3O8 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Nb(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a linear geometry to one V(1) and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one V(2) atom. In the seventh O site, O(7) is bonded to one Nb(1), one V(2), and two equivalent V(3) atoms to form distorted corner-sharing ONbV3 trigonal pyramids. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_NbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.429
_cell_length_b   6.429
_cell_length_c   6.613
_cell_angle_alpha   74.174
_cell_angle_beta   74.174
_cell_angle_gamma   33.883
_symmetry_Int_Tables_number   1
_cell_volume   146.042
_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  0.308  0.308  0.273  1.0
  V  V1  1  0.601  0.601  0.318  1.0
  V  V2  1  0.399  0.399  0.688  1.0
  V  V3  1  0.692  0.692  0.738  1.0
  O  O4  1  0.862  0.862  0.698  1.0
  O  O5  1  0.765  0.765  0.347  1.0
  O  O6  1  0.638  0.638  0.998  1.0
  O  O7  1  0.560  0.560  0.628  1.0
  O  O8  1  0.441  0.441  0.370  1.0
  O  O9  1  0.368  0.368  0.992  1.0
  O  O10  1  0.233  0.233  0.657  1.0
  O  O11  1  0.134  0.134  0.294  1.0
[/CIF]
.