The material described by Nd3NbO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nd(1)O7 pentagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nd(1)O7 pentagonal bipyramids, and edges with four equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Nd3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.648
_cell_length_b   6.648
_cell_length_c   7.703
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.365
_symmetry_Int_Tables_number   1
_cell_volume   317.055
_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
  Nd  Nd0  1  0.929  0.477  0.750  1.0
  Nd  Nd1  1  0.071  0.523  0.250  1.0
  Nd  Nd2  1  0.000  0.000  0.500  1.0
  Nd  Nd3  1  0.000  0.000  0.000  1.0
  Nd  Nd4  1  0.523  0.071  0.250  1.0
  Nd  Nd5  1  0.477  0.929  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  0.574  0.574  0.750  1.0
  O  O9  1  0.426  0.426  0.250  1.0
  O  O10  1  0.846  0.108  0.750  1.0
  O  O11  1  0.154  0.892  0.250  1.0
  O  O12  1  0.108  0.846  0.750  1.0
  O  O13  1  0.892  0.154  0.250  1.0
  O  O14  1  0.438  0.184  0.964  1.0
  O  O15  1  0.562  0.816  0.464  1.0
  O  O16  1  0.184  0.438  0.964  1.0
  O  O17  1  0.816  0.562  0.464  1.0
  O  O18  1  0.438  0.184  0.536  1.0
  O  O19  1  0.562  0.816  0.036  1.0
  O  O20  1  0.816  0.562  0.036  1.0
  O  O21  1  0.184  0.438  0.536  1.0
[/CIF]
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The material described by Nd3NbO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nd(1)O7 pentagonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with two equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nd(1)O7 pentagonal bipyramids, and edges with four equivalent Nd(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Nd(2) atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Nd(2), two equivalent Nd(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Nd3NbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.648
_cell_length_b   6.648
_cell_length_c   7.703
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.365
_symmetry_Int_Tables_number   1
_cell_volume   317.055
_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
  Nd  Nd0  1  0.929  0.477  0.750  1.0
  Nd  Nd1  1  0.071  0.523  0.250  1.0
  Nd  Nd2  1  0.000  0.000  0.500  1.0
  Nd  Nd3  1  0.000  0.000  0.000  1.0
  Nd  Nd4  1  0.523  0.071  0.250  1.0
  Nd  Nd5  1  0.477  0.929  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  0.574  0.574  0.750  1.0
  O  O9  1  0.426  0.426  0.250  1.0
  O  O10  1  0.846  0.108  0.750  1.0
  O  O11  1  0.154  0.892  0.250  1.0
  O  O12  1  0.108  0.846  0.750  1.0
  O  O13  1  0.892  0.154  0.250  1.0
  O  O14  1  0.438  0.184  0.964  1.0
  O  O15  1  0.562  0.816  0.464  1.0
  O  O16  1  0.184  0.438  0.964  1.0
  O  O17  1  0.816  0.562  0.464  1.0
  O  O18  1  0.438  0.184  0.536  1.0
  O  O19  1  0.562  0.816  0.036  1.0
  O  O20  1  0.816  0.562  0.036  1.0
  O  O21  1  0.184  0.438  0.536  1.0
[/CIF]
.