The material described by ScNbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with eight equivalent Sc(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Sc(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.843
_cell_length_b   5.128
_cell_length_c   5.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.883
_symmetry_Int_Tables_number   1
_cell_volume   142.223
_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
  Sc  Sc0  1  0.500  0.750  0.680  1.0
  Sc  Sc1  1  0.500  0.250  0.320  1.0
  Nb  Nb2  1  0.000  0.250  0.816  1.0
  Nb  Nb3  1  0.000  0.750  0.184  1.0
  O  O4  1  0.781  0.565  0.893  1.0
  O  O5  1  0.219  0.935  0.893  1.0
  O  O6  1  0.781  0.065  0.107  1.0
  O  O7  1  0.265  0.908  0.386  1.0
  O  O8  1  0.735  0.092  0.614  1.0
  O  O9  1  0.219  0.435  0.107  1.0
  O  O10  1  0.265  0.408  0.614  1.0
  O  O11  1  0.735  0.592  0.386  1.0
[/CIF]
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The material described by ScNbO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. Sc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with eight equivalent Nb(1)O6 octahedra and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NbO6 octahedra that share corners with eight equivalent Sc(1)O6 octahedra and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Sc(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_ScNbO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.843
_cell_length_b   5.128
_cell_length_c   5.728
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.883
_symmetry_Int_Tables_number   1
_cell_volume   142.223
_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
  Sc  Sc0  1  0.500  0.750  0.680  1.0
  Sc  Sc1  1  0.500  0.250  0.320  1.0
  Nb  Nb2  1  0.000  0.250  0.816  1.0
  Nb  Nb3  1  0.000  0.750  0.184  1.0
  O  O4  1  0.781  0.565  0.893  1.0
  O  O5  1  0.219  0.935  0.893  1.0
  O  O6  1  0.781  0.065  0.107  1.0
  O  O7  1  0.265  0.908  0.386  1.0
  O  O8  1  0.735  0.092  0.614  1.0
  O  O9  1  0.219  0.435  0.107  1.0
  O  O10  1  0.265  0.408  0.614  1.0
  O  O11  1  0.735  0.592  0.386  1.0
[/CIF]
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