The compound described by ZnNb2O6 crystallizes in the orthorhombic Pbcn space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), and three equivalent O(1) atoms. Zn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing ZnO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_Nb2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.056
_cell_length_b   5.765
_cell_length_c   14.285
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   416.332
_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  0.748  0.685  0.659  1.0
  Nb  Nb1  1  0.248  0.815  0.841  1.0
  Nb  Nb2  1  0.752  0.685  0.341  1.0
  Nb  Nb3  1  0.252  0.815  0.159  1.0
  Nb  Nb4  1  0.748  0.185  0.841  1.0
  Nb  Nb5  1  0.248  0.315  0.659  1.0
  Nb  Nb6  1  0.752  0.185  0.159  1.0
  Nb  Nb7  1  0.252  0.315  0.341  1.0
  Zn  Zn8  1  0.750  0.670  0.000  1.0
  Zn  Zn9  1  0.250  0.830  0.500  1.0
  Zn  Zn10  1  0.250  0.330  0.000  1.0
  Zn  Zn11  1  0.750  0.170  0.500  1.0
  O  O12  1  0.920  0.378  0.744  1.0
  O  O13  1  0.420  0.122  0.756  1.0
  O  O14  1  0.580  0.378  0.256  1.0
  O  O15  1  0.080  0.122  0.244  1.0
  O  O16  1  0.080  0.622  0.256  1.0
  O  O17  1  0.580  0.878  0.244  1.0
  O  O18  1  0.420  0.622  0.744  1.0
  O  O19  1  0.920  0.878  0.756  1.0
  O  O20  1  0.915  0.386  0.079  1.0
  O  O21  1  0.415  0.114  0.421  1.0
  O  O22  1  0.585  0.386  0.921  1.0
  O  O23  1  0.085  0.114  0.579  1.0
  O  O24  1  0.926  0.895  0.095  1.0
  O  O25  1  0.426  0.605  0.405  1.0
  O  O26  1  0.574  0.895  0.905  1.0
  O  O27  1  0.074  0.605  0.595  1.0
  O  O28  1  0.074  0.105  0.905  1.0
  O  O29  1  0.574  0.395  0.595  1.0
  O  O30  1  0.426  0.105  0.095  1.0
  O  O31  1  0.926  0.395  0.405  1.0
  O  O32  1  0.915  0.886  0.421  1.0
  O  O33  1  0.415  0.614  0.079  1.0
  O  O34  1  0.585  0.886  0.579  1.0
  O  O35  1  0.085  0.614  0.921  1.0
[/CIF]
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The compound described by ZnNb2O6 crystallizes in the orthorhombic Pbcn space group. Nb(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), and three equivalent O(1) atoms. Zn(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing ZnO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1) and two equivalent Zn(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Zn(1) atom. is represented by the CIF file [CIF]
data_Nb2ZnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.056
_cell_length_b   5.765
_cell_length_c   14.285
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   416.332
_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  0.748  0.685  0.659  1.0
  Nb  Nb1  1  0.248  0.815  0.841  1.0
  Nb  Nb2  1  0.752  0.685  0.341  1.0
  Nb  Nb3  1  0.252  0.815  0.159  1.0
  Nb  Nb4  1  0.748  0.185  0.841  1.0
  Nb  Nb5  1  0.248  0.315  0.659  1.0
  Nb  Nb6  1  0.752  0.185  0.159  1.0
  Nb  Nb7  1  0.252  0.315  0.341  1.0
  Zn  Zn8  1  0.750  0.670  0.000  1.0
  Zn  Zn9  1  0.250  0.830  0.500  1.0
  Zn  Zn10  1  0.250  0.330  0.000  1.0
  Zn  Zn11  1  0.750  0.170  0.500  1.0
  O  O12  1  0.920  0.378  0.744  1.0
  O  O13  1  0.420  0.122  0.756  1.0
  O  O14  1  0.580  0.378  0.256  1.0
  O  O15  1  0.080  0.122  0.244  1.0
  O  O16  1  0.080  0.622  0.256  1.0
  O  O17  1  0.580  0.878  0.244  1.0
  O  O18  1  0.420  0.622  0.744  1.0
  O  O19  1  0.920  0.878  0.756  1.0
  O  O20  1  0.915  0.386  0.079  1.0
  O  O21  1  0.415  0.114  0.421  1.0
  O  O22  1  0.585  0.386  0.921  1.0
  O  O23  1  0.085  0.114  0.579  1.0
  O  O24  1  0.926  0.895  0.095  1.0
  O  O25  1  0.426  0.605  0.405  1.0
  O  O26  1  0.574  0.895  0.905  1.0
  O  O27  1  0.074  0.605  0.595  1.0
  O  O28  1  0.074  0.105  0.905  1.0
  O  O29  1  0.574  0.395  0.595  1.0
  O  O30  1  0.426  0.105  0.095  1.0
  O  O31  1  0.926  0.395  0.405  1.0
  O  O32  1  0.915  0.886  0.421  1.0
  O  O33  1  0.415  0.614  0.079  1.0
  O  O34  1  0.585  0.886  0.579  1.0
  O  O35  1  0.085  0.614  0.921  1.0
[/CIF]
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