The material described by Nd(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. Nd(1) is bonded in a 17-coordinate geometry to two equivalent Re(1), two equivalent Re(3), three equivalent Re(2), three equivalent Re(4), three equivalent Si(2), and four equivalent Si(1) atoms. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Nd(1), one Re(1), one Re(4), two equivalent Re(2), four equivalent Re(3), and two equivalent Si(1) atoms to form distorted ReNd2Re8Si2 cuboctahedra that share corners with five equivalent Re(4)Nd3Re6Si3 cuboctahedra, edges with three equivalent Re(1)Nd2Re8Si2 cuboctahedra, edges with four equivalent Re(4)Nd3Re6Si3 cuboctahedra, faces with two equivalent Re(4)Nd3Re6Si3 cuboctahedra, and faces with three equivalent Re(1)Nd2Re8Si2 cuboctahedra. In the second Re site, Re(2) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Re(3), two equivalent Re(1), three equivalent Re(4), one Si(1), and two equivalent Si(2) atoms. In the third Re site, Re(3) is bonded in a 13-coordinate geometry to two equivalent Nd(1), one Re(2), one Re(3), two equivalent Re(4), four equivalent Re(1), one Si(2), and two equivalent Si(1) atoms. In the fourth Re site, Re(4) is bonded to three equivalent Nd(1), one Re(1), two equivalent Re(3), three equivalent Re(2), and three equivalent Si(2) atoms to form distorted ReNd3Re6Si3 cuboctahedra that share corners with five equivalent Re(1)Nd2Re8Si2 cuboctahedra, edges with four equivalent Re(1)Nd2Re8Si2 cuboctahedra, faces with two equivalent Re(1)Nd2Re8Si2 cuboctahedra, and faces with six equivalent Re(4)Nd3Re6Si3 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Re(2), two equivalent Re(1), two equivalent Re(3), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Nd(1), one Re(3), two equivalent Re(2), and three equivalent Re(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(Re2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.173
_cell_length_b   7.269
_cell_length_c   15.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   470.919
_cell_formula_units_Z   4
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  0.000  0.582  0.118  1.0
  Nd  Nd1  1  0.000  0.418  0.882  1.0
  Nd  Nd2  1  0.500  0.082  0.382  1.0
  Nd  Nd3  1  0.500  0.918  0.618  1.0
  Re  Re4  1  0.000  0.136  0.053  1.0
  Re  Re5  1  0.000  0.864  0.947  1.0
  Re  Re6  1  0.500  0.636  0.447  1.0
  Re  Re7  1  0.500  0.364  0.553  1.0
  Re  Re8  1  0.000  0.732  0.320  1.0
  Re  Re9  1  0.000  0.268  0.680  1.0
  Re  Re10  1  0.500  0.232  0.180  1.0
  Re  Re11  1  0.500  0.768  0.820  1.0
  Re  Re12  1  0.000  0.436  0.419  1.0
  Re  Re13  1  0.000  0.564  0.581  1.0
  Re  Re14  1  0.500  0.936  0.081  1.0
  Re  Re15  1  0.500  0.064  0.919  1.0
  Re  Re16  1  0.000  0.994  0.207  1.0
  Re  Re17  1  0.000  0.006  0.793  1.0
  Re  Re18  1  0.500  0.494  0.293  1.0
  Re  Re19  1  0.500  0.506  0.707  1.0
  Si  Si20  1  0.000  0.825  0.475  1.0
  Si  Si21  1  0.000  0.175  0.525  1.0
  Si  Si22  1  0.500  0.325  0.025  1.0
  Si  Si23  1  0.500  0.675  0.975  1.0
  Si  Si24  1  0.000  0.298  0.274  1.0
  Si  Si25  1  0.000  0.702  0.726  1.0
  Si  Si26  1  0.500  0.798  0.226  1.0
  Si  Si27  1  0.500  0.202  0.774  1.0
[/CIF]
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The material described by Nd(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. Nd(1) is bonded in a 17-coordinate geometry to two equivalent Re(1), two equivalent Re(3), three equivalent Re(2), three equivalent Re(4), three equivalent Si(2), and four equivalent Si(1) atoms. There are four inequivalent Re sites. In the first Re site, Re(1) is bonded to two equivalent Nd(1), one Re(1), one Re(4), two equivalent Re(2), four equivalent Re(3), and two equivalent Si(1) atoms to form distorted ReNd2Re8Si2 cuboctahedra that share corners with five equivalent Re(4)Nd3Re6Si3 cuboctahedra, edges with three equivalent Re(1)Nd2Re8Si2 cuboctahedra, edges with four equivalent Re(4)Nd3Re6Si3 cuboctahedra, faces with two equivalent Re(4)Nd3Re6Si3 cuboctahedra, and faces with three equivalent Re(1)Nd2Re8Si2 cuboctahedra. In the second Re site, Re(2) is bonded in a 12-coordinate geometry to three equivalent Nd(1), one Re(3), two equivalent Re(1), three equivalent Re(4), one Si(1), and two equivalent Si(2) atoms. In the third Re site, Re(3) is bonded in a 13-coordinate geometry to two equivalent Nd(1), one Re(2), one Re(3), two equivalent Re(4), four equivalent Re(1), one Si(2), and two equivalent Si(1) atoms. In the fourth Re site, Re(4) is bonded to three equivalent Nd(1), one Re(1), two equivalent Re(3), three equivalent Re(2), and three equivalent Si(2) atoms to form distorted ReNd3Re6Si3 cuboctahedra that share corners with five equivalent Re(1)Nd2Re8Si2 cuboctahedra, edges with four equivalent Re(1)Nd2Re8Si2 cuboctahedra, faces with two equivalent Re(1)Nd2Re8Si2 cuboctahedra, and faces with six equivalent Re(4)Nd3Re6Si3 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to four equivalent Nd(1), one Re(2), two equivalent Re(1), two equivalent Re(3), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Nd(1), one Re(3), two equivalent Re(2), and three equivalent Re(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd(Re2Si)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.173
_cell_length_b   7.269
_cell_length_c   15.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   470.919
_cell_formula_units_Z   4
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  0.000  0.582  0.118  1.0
  Nd  Nd1  1  0.000  0.418  0.882  1.0
  Nd  Nd2  1  0.500  0.082  0.382  1.0
  Nd  Nd3  1  0.500  0.918  0.618  1.0
  Re  Re4  1  0.000  0.136  0.053  1.0
  Re  Re5  1  0.000  0.864  0.947  1.0
  Re  Re6  1  0.500  0.636  0.447  1.0
  Re  Re7  1  0.500  0.364  0.553  1.0
  Re  Re8  1  0.000  0.732  0.320  1.0
  Re  Re9  1  0.000  0.268  0.680  1.0
  Re  Re10  1  0.500  0.232  0.180  1.0
  Re  Re11  1  0.500  0.768  0.820  1.0
  Re  Re12  1  0.000  0.436  0.419  1.0
  Re  Re13  1  0.000  0.564  0.581  1.0
  Re  Re14  1  0.500  0.936  0.081  1.0
  Re  Re15  1  0.500  0.064  0.919  1.0
  Re  Re16  1  0.000  0.994  0.207  1.0
  Re  Re17  1  0.000  0.006  0.793  1.0
  Re  Re18  1  0.500  0.494  0.293  1.0
  Re  Re19  1  0.500  0.506  0.707  1.0
  Si  Si20  1  0.000  0.825  0.475  1.0
  Si  Si21  1  0.000  0.175  0.525  1.0
  Si  Si22  1  0.500  0.325  0.025  1.0
  Si  Si23  1  0.500  0.675  0.975  1.0
  Si  Si24  1  0.000  0.298  0.274  1.0
  Si  Si25  1  0.000  0.702  0.726  1.0
  Si  Si26  1  0.500  0.798  0.226  1.0
  Si  Si27  1  0.500  0.202  0.774  1.0
[/CIF]
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