The material described by NbVO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.061
_cell_length_b   4.693
_cell_length_c   4.694
_cell_angle_alpha   91.188
_cell_angle_beta   89.993
_cell_angle_gamma   89.980
_symmetry_Int_Tables_number   1
_cell_volume   67.413
_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  0.981  0.503  0.503  1.0
  O  O1  1  0.013  0.806  0.806  1.0
  O  O2  1  0.013  0.199  0.199  1.0
  O  O3  1  0.508  0.700  0.305  1.0
  O  O4  1  0.508  0.305  0.700  1.0
  V  V5  1  0.504  0.003  0.003  1.0
[/CIF]
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The material described by NbVO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.061
_cell_length_b   4.693
_cell_length_c   4.694
_cell_angle_alpha   91.188
_cell_angle_beta   89.993
_cell_angle_gamma   89.980
_symmetry_Int_Tables_number   1
_cell_volume   67.413
_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  0.981  0.503  0.503  1.0
  O  O1  1  0.013  0.806  0.806  1.0
  O  O2  1  0.013  0.199  0.199  1.0
  O  O3  1  0.508  0.700  0.305  1.0
  O  O4  1  0.508  0.305  0.700  1.0
  V  V5  1  0.504  0.003  0.003  1.0
[/CIF]
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