The compound described by Sc3NbO7 crystallizes in the monoclinic P2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Sc(2) atoms to form corner-sharing OSc4 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Sc(2) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sc(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   7.040
_cell_length_c   7.948
_cell_angle_alpha   64.774
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   263.602
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.000  0.500  0.000  1.0
  Sc  Sc2  1  0.457  0.592  0.222  1.0
  Sc  Sc3  1  0.543  0.092  0.222  1.0
  Sc  Sc4  1  0.457  0.908  0.778  1.0
  Sc  Sc5  1  0.543  0.408  0.778  1.0
  Nb  Nb6  1  0.017  0.750  0.500  1.0
  Nb  Nb7  1  0.983  0.250  0.500  1.0
  O  O8  1  0.208  0.750  0.000  1.0
  O  O9  1  0.684  0.845  0.149  1.0
  O  O10  1  0.792  0.250  0.000  1.0
  O  O11  1  0.236  0.035  0.534  1.0
  O  O12  1  0.790  0.388  0.270  1.0
  O  O13  1  0.316  0.345  0.149  1.0
  O  O14  1  0.790  0.112  0.730  1.0
  O  O15  1  0.236  0.465  0.466  1.0
  O  O16  1  0.764  0.535  0.534  1.0
  O  O17  1  0.210  0.888  0.270  1.0
  O  O18  1  0.684  0.655  0.851  1.0
  O  O19  1  0.210  0.612  0.730  1.0
  O  O20  1  0.764  0.965  0.466  1.0
  O  O21  1  0.316  0.155  0.851  1.0
[/CIF]
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The compound described by Sc3NbO7 crystallizes in the monoclinic P2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 63°. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms. Nb(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sc(1) and two equivalent Sc(2) atoms to form corner-sharing OSc4 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Sc(2) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sc(2) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sc(1), two equivalent Sc(2), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   7.040
_cell_length_c   7.948
_cell_angle_alpha   64.774
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   263.602
_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  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.000  0.500  0.000  1.0
  Sc  Sc2  1  0.457  0.592  0.222  1.0
  Sc  Sc3  1  0.543  0.092  0.222  1.0
  Sc  Sc4  1  0.457  0.908  0.778  1.0
  Sc  Sc5  1  0.543  0.408  0.778  1.0
  Nb  Nb6  1  0.017  0.750  0.500  1.0
  Nb  Nb7  1  0.983  0.250  0.500  1.0
  O  O8  1  0.208  0.750  0.000  1.0
  O  O9  1  0.684  0.845  0.149  1.0
  O  O10  1  0.792  0.250  0.000  1.0
  O  O11  1  0.236  0.035  0.534  1.0
  O  O12  1  0.790  0.388  0.270  1.0
  O  O13  1  0.316  0.345  0.149  1.0
  O  O14  1  0.790  0.112  0.730  1.0
  O  O15  1  0.236  0.465  0.466  1.0
  O  O16  1  0.764  0.535  0.534  1.0
  O  O17  1  0.210  0.888  0.270  1.0
  O  O18  1  0.684  0.655  0.851  1.0
  O  O19  1  0.210  0.612  0.730  1.0
  O  O20  1  0.764  0.965  0.466  1.0
  O  O21  1  0.316  0.155  0.851  1.0
[/CIF]
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