The material described by (NbWO6)2N2 crystallizes in the monoclinic Cm space group. The structure consists of four ammonia atoms inside a NbWO6 framework. In the NbWO6 framework, there are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the second Nb site, Nb(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(2) and one W(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one W(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one W(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(2) and one W(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_NbWNO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.478
_cell_length_b   7.478
_cell_length_c   7.603
_cell_angle_alpha   59.544
_cell_angle_beta   59.544
_cell_angle_gamma   59.444
_symmetry_Int_Tables_number   1
_cell_volume   297.328
_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  0.127  0.127  0.626  1.0
  Nb  Nb1  1  0.130  0.130  0.112  1.0
  W  W2  1  0.625  0.124  0.125  1.0
  W  W3  1  0.124  0.625  0.125  1.0
  N  N4  1  0.800  0.800  0.618  1.0
  N  N5  1  0.510  0.510  0.469  1.0
  O  O6  1  0.437  0.065  0.071  1.0
  O  O7  1  0.065  0.437  0.071  1.0
  O  O8  1  0.429  0.429  0.071  1.0
  O  O9  1  0.064  0.437  0.426  1.0
  O  O10  1  0.437  0.064  0.426  1.0
  O  O11  1  0.063  0.063  0.437  1.0
  O  O12  1  0.185  0.812  0.824  1.0
  O  O13  1  0.812  0.185  0.824  1.0
  O  O14  1  0.185  0.185  0.815  1.0
  O  O15  1  0.811  0.185  0.178  1.0
  O  O16  1  0.185  0.811  0.178  1.0
  O  O17  1  0.819  0.819  0.180  1.0
[/CIF]
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The material described by (NbWO6)2N2 crystallizes in the monoclinic Cm space group. The structure consists of four ammonia atoms inside a NbWO6 framework. In the NbWO6 framework, there are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the second Nb site, Nb(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. W(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, and corners with two equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(2) and one W(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one W(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Nb(1) and one W(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nb(2) and one W(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_NbWNO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.478
_cell_length_b   7.478
_cell_length_c   7.603
_cell_angle_alpha   59.544
_cell_angle_beta   59.544
_cell_angle_gamma   59.444
_symmetry_Int_Tables_number   1
_cell_volume   297.328
_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  0.127  0.127  0.626  1.0
  Nb  Nb1  1  0.130  0.130  0.112  1.0
  W  W2  1  0.625  0.124  0.125  1.0
  W  W3  1  0.124  0.625  0.125  1.0
  N  N4  1  0.800  0.800  0.618  1.0
  N  N5  1  0.510  0.510  0.469  1.0
  O  O6  1  0.437  0.065  0.071  1.0
  O  O7  1  0.065  0.437  0.071  1.0
  O  O8  1  0.429  0.429  0.071  1.0
  O  O9  1  0.064  0.437  0.426  1.0
  O  O10  1  0.437  0.064  0.426  1.0
  O  O11  1  0.063  0.063  0.437  1.0
  O  O12  1  0.185  0.812  0.824  1.0
  O  O13  1  0.812  0.185  0.824  1.0
  O  O14  1  0.185  0.185  0.815  1.0
  O  O15  1  0.811  0.185  0.178  1.0
  O  O16  1  0.185  0.811  0.178  1.0
  O  O17  1  0.819  0.819  0.180  1.0
[/CIF]
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