The material structure described by Nb3O7Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), three equivalent O(4), and one Cl(1) atom. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb(1) atoms. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Nb3ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.884
_cell_length_b   11.025
_cell_length_c   15.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.159
_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  0.501  0.037  0.164  1.0
  Nb  Nb1  1  0.049  0.250  0.469  1.0
  Nb  Nb2  1  0.451  0.250  0.969  1.0
  Nb  Nb3  1  0.951  0.750  0.531  1.0
  Nb  Nb4  1  0.549  0.750  0.031  1.0
  Nb  Nb5  1  0.001  0.963  0.336  1.0
  Nb  Nb6  1  0.499  0.537  0.836  1.0
  Nb  Nb7  1  0.999  0.463  0.664  1.0
  Nb  Nb8  1  0.499  0.963  0.836  1.0
  Nb  Nb9  1  0.999  0.037  0.664  1.0
  Nb  Nb10  1  0.501  0.463  0.164  1.0
  Nb  Nb11  1  0.001  0.537  0.336  1.0
  Cl  Cl12  1  0.007  0.750  0.259  1.0
  Cl  Cl13  1  0.507  0.250  0.241  1.0
  Cl  Cl14  1  0.993  0.250  0.741  1.0
  Cl  Cl15  1  0.493  0.750  0.759  1.0
  O  O16  1  0.007  0.125  0.566  1.0
  O  O17  1  0.516  0.250  0.475  1.0
  O  O18  1  0.984  0.250  0.975  1.0
  O  O19  1  0.484  0.750  0.525  1.0
  O  O20  1  0.493  0.116  0.886  1.0
  O  O21  1  0.993  0.884  0.614  1.0
  O  O22  1  0.507  0.616  0.114  1.0
  O  O23  1  0.007  0.384  0.386  1.0
  O  O24  1  0.507  0.884  0.114  1.0
  O  O25  1  0.007  0.116  0.386  1.0
  O  O26  1  0.493  0.384  0.886  1.0
  O  O27  1  0.993  0.616  0.614  1.0
  O  O28  1  0.003  0.470  0.200  1.0
  O  O29  1  0.503  0.530  0.300  1.0
  O  O30  1  0.997  0.970  0.800  1.0
  O  O31  1  0.493  0.125  0.066  1.0
  O  O32  1  0.997  0.530  0.800  1.0
  O  O33  1  0.497  0.470  0.700  1.0
  O  O34  1  0.003  0.030  0.200  1.0
  O  O35  1  0.503  0.970  0.300  1.0
  O  O36  1  0.993  0.625  0.434  1.0
  O  O37  1  0.493  0.375  0.066  1.0
  O  O38  1  0.497  0.030  0.700  1.0
  O  O39  1  0.507  0.875  0.934  1.0
  O  O40  1  0.007  0.375  0.566  1.0
  O  O41  1  0.507  0.625  0.934  1.0
  O  O42  1  0.993  0.875  0.434  1.0
  O  O43  1  0.016  0.750  0.025  1.0
[/CIF]
.
The material structure described by Nb3O7Cl crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), three equivalent O(4), and one Cl(1) atom. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Nb(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Nb(1) and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb(1) atoms. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Nb3ClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.884
_cell_length_b   11.025
_cell_length_c   15.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   674.159
_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  0.501  0.037  0.164  1.0
  Nb  Nb1  1  0.049  0.250  0.469  1.0
  Nb  Nb2  1  0.451  0.250  0.969  1.0
  Nb  Nb3  1  0.951  0.750  0.531  1.0
  Nb  Nb4  1  0.549  0.750  0.031  1.0
  Nb  Nb5  1  0.001  0.963  0.336  1.0
  Nb  Nb6  1  0.499  0.537  0.836  1.0
  Nb  Nb7  1  0.999  0.463  0.664  1.0
  Nb  Nb8  1  0.499  0.963  0.836  1.0
  Nb  Nb9  1  0.999  0.037  0.664  1.0
  Nb  Nb10  1  0.501  0.463  0.164  1.0
  Nb  Nb11  1  0.001  0.537  0.336  1.0
  Cl  Cl12  1  0.007  0.750  0.259  1.0
  Cl  Cl13  1  0.507  0.250  0.241  1.0
  Cl  Cl14  1  0.993  0.250  0.741  1.0
  Cl  Cl15  1  0.493  0.750  0.759  1.0
  O  O16  1  0.007  0.125  0.566  1.0
  O  O17  1  0.516  0.250  0.475  1.0
  O  O18  1  0.984  0.250  0.975  1.0
  O  O19  1  0.484  0.750  0.525  1.0
  O  O20  1  0.493  0.116  0.886  1.0
  O  O21  1  0.993  0.884  0.614  1.0
  O  O22  1  0.507  0.616  0.114  1.0
  O  O23  1  0.007  0.384  0.386  1.0
  O  O24  1  0.507  0.884  0.114  1.0
  O  O25  1  0.007  0.116  0.386  1.0
  O  O26  1  0.493  0.384  0.886  1.0
  O  O27  1  0.993  0.616  0.614  1.0
  O  O28  1  0.003  0.470  0.200  1.0
  O  O29  1  0.503  0.530  0.300  1.0
  O  O30  1  0.997  0.970  0.800  1.0
  O  O31  1  0.493  0.125  0.066  1.0
  O  O32  1  0.997  0.530  0.800  1.0
  O  O33  1  0.497  0.470  0.700  1.0
  O  O34  1  0.003  0.030  0.200  1.0
  O  O35  1  0.503  0.970  0.300  1.0
  O  O36  1  0.993  0.625  0.434  1.0
  O  O37  1  0.493  0.375  0.066  1.0
  O  O38  1  0.497  0.030  0.700  1.0
  O  O39  1  0.507  0.875  0.934  1.0
  O  O40  1  0.007  0.375  0.566  1.0
  O  O41  1  0.507  0.625  0.934  1.0
  O  O42  1  0.993  0.875  0.434  1.0
  O  O43  1  0.016  0.750  0.025  1.0
[/CIF]
.