The material described by Y3NbO7 crystallizes in the orthorhombic Cmme space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Nb(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form OY4 tetrahedra that share corners with two equivalent O(1)Y4 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(2)Y3Nb tetrahedra, and edges with four equivalent O(2)Y3Nb tetrahedra. In the second O site, O(2) is bonded to one Y(1), two equivalent Y(2), and one Nb(1) atom to form OY3Nb tetrahedra that share corners with two equivalent O(1)Y4 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(2)Y3Nb tetrahedra,  an edgeedge with one O(1)Y4 tetrahedra, edges with two equivalent O(3)Y2Nb2 tetrahedra, and edges with two equivalent O(2)Y3Nb tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(2) and two equivalent Nb(1) atoms to form distorted OY2Nb2 tetrahedra that share corners with two equivalent O(1)Y4 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(2)Y3Nb tetrahedra, edges with two equivalent O(3)Y2Nb2 tetrahedra, and edges with four equivalent O(2)Y3Nb tetrahedra. is represented by the CIF file [CIF]
data_Y3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.181
_cell_length_b   8.181
_cell_length_c   5.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.506
_symmetry_Int_Tables_number   1
_cell_volume   293.139
_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
  Y  Y0  1  0.000  0.500  0.000  1.0
  Y  Y1  1  0.500  0.000  0.000  1.0
  Y  Y2  1  0.620  0.380  0.471  1.0
  Y  Y3  1  0.880  0.120  0.471  1.0
  Y  Y4  1  0.120  0.880  0.529  1.0
  Y  Y5  1  0.380  0.620  0.529  1.0
  Nb  Nb6  1  0.750  0.750  0.000  1.0
  Nb  Nb7  1  0.250  0.250  0.000  1.0
  O  O8  1  0.750  0.250  0.243  1.0
  O  O9  1  0.839  0.598  0.763  1.0
  O  O10  1  0.250  0.750  0.757  1.0
  O  O11  1  0.988  0.012  0.213  1.0
  O  O12  1  0.402  0.161  0.763  1.0
  O  O13  1  0.339  0.098  0.237  1.0
  O  O14  1  0.098  0.339  0.763  1.0
  O  O15  1  0.488  0.512  0.787  1.0
  O  O16  1  0.512  0.488  0.213  1.0
  O  O17  1  0.902  0.661  0.237  1.0
  O  O18  1  0.598  0.839  0.237  1.0
  O  O19  1  0.661  0.902  0.763  1.0
  O  O20  1  0.012  0.988  0.787  1.0
  O  O21  1  0.161  0.402  0.237  1.0
[/CIF]
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The material described by Y3NbO7 crystallizes in the orthorhombic Cmme space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Nb(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Y(2) atoms to form OY4 tetrahedra that share corners with two equivalent O(1)Y4 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(2)Y3Nb tetrahedra, and edges with four equivalent O(2)Y3Nb tetrahedra. In the second O site, O(2) is bonded to one Y(1), two equivalent Y(2), and one Nb(1) atom to form OY3Nb tetrahedra that share corners with two equivalent O(1)Y4 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(2)Y3Nb tetrahedra,  an edgeedge with one O(1)Y4 tetrahedra, edges with two equivalent O(3)Y2Nb2 tetrahedra, and edges with two equivalent O(2)Y3Nb tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(2) and two equivalent Nb(1) atoms to form distorted OY2Nb2 tetrahedra that share corners with two equivalent O(1)Y4 tetrahedra, corners with four equivalent O(3)Y2Nb2 tetrahedra, corners with eight equivalent O(2)Y3Nb tetrahedra, edges with two equivalent O(3)Y2Nb2 tetrahedra, and edges with four equivalent O(2)Y3Nb tetrahedra. is represented by the CIF file [CIF]
data_Y3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.181
_cell_length_b   8.181
_cell_length_c   5.380
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   125.506
_symmetry_Int_Tables_number   1
_cell_volume   293.139
_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
  Y  Y0  1  0.000  0.500  0.000  1.0
  Y  Y1  1  0.500  0.000  0.000  1.0
  Y  Y2  1  0.620  0.380  0.471  1.0
  Y  Y3  1  0.880  0.120  0.471  1.0
  Y  Y4  1  0.120  0.880  0.529  1.0
  Y  Y5  1  0.380  0.620  0.529  1.0
  Nb  Nb6  1  0.750  0.750  0.000  1.0
  Nb  Nb7  1  0.250  0.250  0.000  1.0
  O  O8  1  0.750  0.250  0.243  1.0
  O  O9  1  0.839  0.598  0.763  1.0
  O  O10  1  0.250  0.750  0.757  1.0
  O  O11  1  0.988  0.012  0.213  1.0
  O  O12  1  0.402  0.161  0.763  1.0
  O  O13  1  0.339  0.098  0.237  1.0
  O  O14  1  0.098  0.339  0.763  1.0
  O  O15  1  0.488  0.512  0.787  1.0
  O  O16  1  0.512  0.488  0.213  1.0
  O  O17  1  0.902  0.661  0.237  1.0
  O  O18  1  0.598  0.839  0.237  1.0
  O  O19  1  0.661  0.902  0.763  1.0
  O  O20  1  0.012  0.988  0.787  1.0
  O  O21  1  0.161  0.402  0.237  1.0
[/CIF]
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