The material described by Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one O(3), two equivalent O(1), and four equivalent O(2) atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Gd(1)O7 pentagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Gd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Gd(1)O7 pentagonal bipyramids, and edges with four equivalent Gd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Gd(2) atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Gd(2), two equivalent Gd(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Gd3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   6.552
_cell_length_c   7.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.714
_symmetry_Int_Tables_number   1
_cell_volume   305.414
_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
  Gd  Gd0  1  0.519  0.061  0.250  1.0
  Gd  Gd1  1  0.939  0.481  0.750  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Gd  Gd3  1  0.000  0.000  0.500  1.0
  Gd  Gd4  1  0.061  0.519  0.250  1.0
  Gd  Gd5  1  0.481  0.939  0.750  1.0
  Nb  Nb6  1  0.500  0.500  0.000  1.0
  Nb  Nb7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.846  0.109  0.750  1.0
  O  O9  1  0.891  0.154  0.250  1.0
  O  O10  1  0.437  0.180  0.537  1.0
  O  O11  1  0.820  0.563  0.037  1.0
  O  O12  1  0.820  0.563  0.463  1.0
  O  O13  1  0.437  0.180  0.963  1.0
  O  O14  1  0.581  0.581  0.750  1.0
  O  O15  1  0.419  0.419  0.250  1.0
  O  O16  1  0.180  0.437  0.963  1.0
  O  O17  1  0.563  0.820  0.037  1.0
  O  O18  1  0.180  0.437  0.537  1.0
  O  O19  1  0.563  0.820  0.463  1.0
  O  O20  1  0.109  0.846  0.750  1.0
  O  O21  1  0.154  0.891  0.250  1.0
[/CIF]
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The material described by Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to one O(3), two equivalent O(1), and four equivalent O(2) atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Gd(1)O7 pentagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Gd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the second Gd site, Gd(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Nb(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Gd(1)O7 pentagonal bipyramids, and edges with four equivalent Gd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Gd(1) and two equivalent Gd(2) atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Gd(2), two equivalent Gd(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Gd(1) and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Gd3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.552
_cell_length_b   6.552
_cell_length_c   7.605
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   110.714
_symmetry_Int_Tables_number   1
_cell_volume   305.414
_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
  Gd  Gd0  1  0.519  0.061  0.250  1.0
  Gd  Gd1  1  0.939  0.481  0.750  1.0
  Gd  Gd2  1  0.000  0.000  0.000  1.0
  Gd  Gd3  1  0.000  0.000  0.500  1.0
  Gd  Gd4  1  0.061  0.519  0.250  1.0
  Gd  Gd5  1  0.481  0.939  0.750  1.0
  Nb  Nb6  1  0.500  0.500  0.000  1.0
  Nb  Nb7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.846  0.109  0.750  1.0
  O  O9  1  0.891  0.154  0.250  1.0
  O  O10  1  0.437  0.180  0.537  1.0
  O  O11  1  0.820  0.563  0.037  1.0
  O  O12  1  0.820  0.563  0.463  1.0
  O  O13  1  0.437  0.180  0.963  1.0
  O  O14  1  0.581  0.581  0.750  1.0
  O  O15  1  0.419  0.419  0.250  1.0
  O  O16  1  0.180  0.437  0.963  1.0
  O  O17  1  0.563  0.820  0.037  1.0
  O  O18  1  0.180  0.437  0.537  1.0
  O  O19  1  0.563  0.820  0.463  1.0
  O  O20  1  0.109  0.846  0.750  1.0
  O  O21  1  0.154  0.891  0.250  1.0
[/CIF]
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