The material structure described by Nd3Re2O9 crystallizes in the triclinic P-1 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to one O(2), one O(5), one O(6), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), one O(8), one O(9), two equivalent O(1), and two equivalent O(7) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted square co-planar geometry to one O(3), one O(4), one O(6), and one O(8) atom. In the second Re site, Re(2) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(9) atoms to form edge-sharing ReO6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), two equivalent Nd(3), and one Re(2) atom. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(2) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the third O site, O(3) is bonded to one Nd(1), two equivalent Nd(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the fourth O site, O(4) is bonded to one Nd(1), two equivalent Nd(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the fifth O site, O(5) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(2) atom to form a mixture of corner and edge-sharing ONd3Re tetrahedra. In the sixth O site, O(6) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Nd(3), and one Re(2) atom. In the eighth O site, O(8) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Re(2) atoms. is represented by the CIF file [CIF]
data_Nd3Re2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   6.810
_cell_length_c   11.023
_cell_angle_alpha   76.987
_cell_angle_beta   75.438
_cell_angle_gamma   68.919
_symmetry_Int_Tables_number   1
_cell_volume   375.542
_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  0.004  0.222  0.271  1.0
  Nd  Nd1  1  0.996  0.778  0.729  1.0
  Nd  Nd2  1  0.225  0.160  0.883  1.0
  Nd  Nd3  1  0.775  0.840  0.117  1.0
  Nd  Nd4  1  0.286  0.595  0.377  1.0
  Nd  Nd5  1  0.714  0.405  0.623  1.0
  Re  Re6  1  0.513  0.388  0.092  1.0
  Re  Re7  1  0.487  0.612  0.908  1.0
  Re  Re8  1  0.356  0.123  0.571  1.0
  Re  Re9  1  0.644  0.877  0.429  1.0
  O  O10  1  0.302  0.420  0.588  1.0
  O  O11  1  0.698  0.580  0.412  1.0
  O  O12  1  0.593  0.065  0.686  1.0
  O  O13  1  0.407  0.935  0.314  1.0
  O  O14  1  0.863  0.188  0.062  1.0
  O  O15  1  0.137  0.812  0.938  1.0
  O  O16  1  0.390  0.168  0.073  1.0
  O  O17  1  0.610  0.832  0.927  1.0
  O  O18  1  0.065  0.114  0.715  1.0
  O  O19  1  0.935  0.886  0.285  1.0
  O  O20  1  0.178  0.508  0.193  1.0
  O  O21  1  0.822  0.492  0.807  1.0
  O  O22  1  0.101  0.246  0.465  1.0
  O  O23  1  0.899  0.754  0.535  1.0
  O  O24  1  0.646  0.525  0.183  1.0
  O  O25  1  0.354  0.475  0.817  1.0
  O  O26  1  0.616  0.187  0.414  1.0
  O  O27  1  0.384  0.813  0.586  1.0
[/CIF]
.
The material structure described by Nd3Re2O9 crystallizes in the triclinic P-1 space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Nd site, Nd(2) is bonded in a distorted body-centered cubic geometry to one O(2), one O(5), one O(6), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), one O(8), one O(9), two equivalent O(1), and two equivalent O(7) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a distorted square co-planar geometry to one O(3), one O(4), one O(6), and one O(8) atom. In the second Re site, Re(2) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(9) atoms to form edge-sharing ReO6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), two equivalent Nd(3), and one Re(2) atom. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(2) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the third O site, O(3) is bonded to one Nd(1), two equivalent Nd(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the fourth O site, O(4) is bonded to one Nd(1), two equivalent Nd(2), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the fifth O site, O(5) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(2) atom to form a mixture of corner and edge-sharing ONd3Re tetrahedra. In the sixth O site, O(6) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Nd(1), two equivalent Nd(3), and one Re(2) atom. In the eighth O site, O(8) is bonded to one Nd(1), one Nd(2), one Nd(3), and one Re(1) atom to form a mixture of distorted corner and edge-sharing ONd3Re tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(3), and two equivalent Re(2) atoms. is represented by the CIF file [CIF]
data_Nd3Re2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   6.810
_cell_length_c   11.023
_cell_angle_alpha   76.987
_cell_angle_beta   75.438
_cell_angle_gamma   68.919
_symmetry_Int_Tables_number   1
_cell_volume   375.542
_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  0.004  0.222  0.271  1.0
  Nd  Nd1  1  0.996  0.778  0.729  1.0
  Nd  Nd2  1  0.225  0.160  0.883  1.0
  Nd  Nd3  1  0.775  0.840  0.117  1.0
  Nd  Nd4  1  0.286  0.595  0.377  1.0
  Nd  Nd5  1  0.714  0.405  0.623  1.0
  Re  Re6  1  0.513  0.388  0.092  1.0
  Re  Re7  1  0.487  0.612  0.908  1.0
  Re  Re8  1  0.356  0.123  0.571  1.0
  Re  Re9  1  0.644  0.877  0.429  1.0
  O  O10  1  0.302  0.420  0.588  1.0
  O  O11  1  0.698  0.580  0.412  1.0
  O  O12  1  0.593  0.065  0.686  1.0
  O  O13  1  0.407  0.935  0.314  1.0
  O  O14  1  0.863  0.188  0.062  1.0
  O  O15  1  0.137  0.812  0.938  1.0
  O  O16  1  0.390  0.168  0.073  1.0
  O  O17  1  0.610  0.832  0.927  1.0
  O  O18  1  0.065  0.114  0.715  1.0
  O  O19  1  0.935  0.886  0.285  1.0
  O  O20  1  0.178  0.508  0.193  1.0
  O  O21  1  0.822  0.492  0.807  1.0
  O  O22  1  0.101  0.246  0.465  1.0
  O  O23  1  0.899  0.754  0.535  1.0
  O  O24  1  0.646  0.525  0.183  1.0
  O  O25  1  0.354  0.475  0.817  1.0
  O  O26  1  0.616  0.187  0.414  1.0
  O  O27  1  0.384  0.813  0.586  1.0
[/CIF]
.