The material described by NiNb2O6 is Hydrophilite-derived structured and 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. Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing NiO6 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 Ni(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_Nb2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   5.715
_cell_length_c   14.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   406.728
_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  0.756  0.684  0.658  1.0
  Nb  Nb1  1  0.256  0.816  0.842  1.0
  Nb  Nb2  1  0.744  0.684  0.342  1.0
  Nb  Nb3  1  0.244  0.816  0.158  1.0
  Nb  Nb4  1  0.756  0.184  0.842  1.0
  Nb  Nb5  1  0.256  0.316  0.658  1.0
  Nb  Nb6  1  0.744  0.184  0.158  1.0
  Nb  Nb7  1  0.244  0.316  0.342  1.0
  Ni  Ni8  1  0.750  0.652  0.000  1.0
  Ni  Ni9  1  0.250  0.848  0.500  1.0
  Ni  Ni10  1  0.250  0.348  0.000  1.0
  Ni  Ni11  1  0.750  0.152  0.500  1.0
  O  O12  1  0.927  0.379  0.744  1.0
  O  O13  1  0.427  0.121  0.756  1.0
  O  O14  1  0.573  0.379  0.256  1.0
  O  O15  1  0.073  0.121  0.244  1.0
  O  O16  1  0.073  0.621  0.256  1.0
  O  O17  1  0.573  0.879  0.244  1.0
  O  O18  1  0.427  0.621  0.744  1.0
  O  O19  1  0.927  0.879  0.756  1.0
  O  O20  1  0.914  0.387  0.077  1.0
  O  O21  1  0.414  0.113  0.423  1.0
  O  O22  1  0.586  0.387  0.923  1.0
  O  O23  1  0.086  0.113  0.577  1.0
  O  O24  1  0.916  0.891  0.093  1.0
  O  O25  1  0.416  0.609  0.407  1.0
  O  O26  1  0.584  0.891  0.907  1.0
  O  O27  1  0.084  0.609  0.593  1.0
  O  O28  1  0.084  0.109  0.907  1.0
  O  O29  1  0.584  0.391  0.593  1.0
  O  O30  1  0.416  0.109  0.093  1.0
  O  O31  1  0.916  0.391  0.407  1.0
  O  O32  1  0.914  0.887  0.423  1.0
  O  O33  1  0.414  0.613  0.077  1.0
  O  O34  1  0.586  0.887  0.577  1.0
  O  O35  1  0.086  0.613  0.923  1.0
[/CIF]
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The material described by NiNb2O6 is Hydrophilite-derived structured and 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. Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing NiO6 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 Ni(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nb(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_Nb2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   5.715
_cell_length_c   14.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   406.728
_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  0.756  0.684  0.658  1.0
  Nb  Nb1  1  0.256  0.816  0.842  1.0
  Nb  Nb2  1  0.744  0.684  0.342  1.0
  Nb  Nb3  1  0.244  0.816  0.158  1.0
  Nb  Nb4  1  0.756  0.184  0.842  1.0
  Nb  Nb5  1  0.256  0.316  0.658  1.0
  Nb  Nb6  1  0.744  0.184  0.158  1.0
  Nb  Nb7  1  0.244  0.316  0.342  1.0
  Ni  Ni8  1  0.750  0.652  0.000  1.0
  Ni  Ni9  1  0.250  0.848  0.500  1.0
  Ni  Ni10  1  0.250  0.348  0.000  1.0
  Ni  Ni11  1  0.750  0.152  0.500  1.0
  O  O12  1  0.927  0.379  0.744  1.0
  O  O13  1  0.427  0.121  0.756  1.0
  O  O14  1  0.573  0.379  0.256  1.0
  O  O15  1  0.073  0.121  0.244  1.0
  O  O16  1  0.073  0.621  0.256  1.0
  O  O17  1  0.573  0.879  0.244  1.0
  O  O18  1  0.427  0.621  0.744  1.0
  O  O19  1  0.927  0.879  0.756  1.0
  O  O20  1  0.914  0.387  0.077  1.0
  O  O21  1  0.414  0.113  0.423  1.0
  O  O22  1  0.586  0.387  0.923  1.0
  O  O23  1  0.086  0.113  0.577  1.0
  O  O24  1  0.916  0.891  0.093  1.0
  O  O25  1  0.416  0.609  0.407  1.0
  O  O26  1  0.584  0.891  0.907  1.0
  O  O27  1  0.084  0.609  0.593  1.0
  O  O28  1  0.084  0.109  0.907  1.0
  O  O29  1  0.584  0.391  0.593  1.0
  O  O30  1  0.416  0.109  0.093  1.0
  O  O31  1  0.916  0.391  0.407  1.0
  O  O32  1  0.914  0.887  0.423  1.0
  O  O33  1  0.414  0.613  0.077  1.0
  O  O34  1  0.586  0.887  0.577  1.0
  O  O35  1  0.086  0.613  0.923  1.0
[/CIF]
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