The crystal structure described by Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. Nd(1) is bonded in a 7-coordinate geometry to one Si(4), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Si(2), one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded to one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted corner and face-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the fourth Sc site, Sc(4) is bonded to one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms to form a mixture of distorted corner and face-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 42-44°. There are four inequivalent Si sites. In the first Si site, Si(4) is bonded in a 9-coordinate geometry to one Nd(1), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), and one Si(3) atom. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Sc(2), one Sc(3), two equivalent Sc(1), two equivalent Sc(4), and one Si(2) atom. In the third Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Nd(1), one Sc(1), one Sc(3), one Sc(4), two equivalent Sc(2), and one Si(1) atom. In the fourth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Sc(1), one Sc(2), two equivalent Sc(3), two equivalent Sc(4), and one Si(4) atom. is represented by the CIF card [CIF]
data_Nd(ScSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   7.344
_cell_length_c   13.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   728.812
_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  0.238  0.674  0.157  1.0
  Nd  Nd1  1  0.738  0.826  0.843  1.0
  Nd  Nd2  1  0.262  0.326  0.657  1.0
  Nd  Nd3  1  0.762  0.174  0.343  1.0
  Sc  Sc4  1  0.923  0.674  0.623  1.0
  Sc  Sc5  1  0.423  0.826  0.377  1.0
  Sc  Sc6  1  0.577  0.326  0.123  1.0
  Sc  Sc7  1  0.077  0.174  0.877  1.0
  Sc  Sc8  1  0.580  0.321  0.874  1.0
  Sc  Sc9  1  0.080  0.179  0.126  1.0
  Sc  Sc10  1  0.920  0.679  0.374  1.0
  Sc  Sc11  1  0.420  0.821  0.626  1.0
  Sc  Sc12  1  0.091  0.004  0.501  1.0
  Sc  Sc13  1  0.591  0.496  0.499  1.0
  Sc  Sc14  1  0.409  0.996  0.001  1.0
  Sc  Sc15  1  0.909  0.504  0.999  1.0
  Sc  Sc16  1  0.270  0.319  0.354  1.0
  Sc  Sc17  1  0.770  0.181  0.646  1.0
  Sc  Sc18  1  0.230  0.681  0.854  1.0
  Sc  Sc19  1  0.730  0.819  0.146  1.0
  Si  Si20  1  0.088  0.960  0.712  1.0
  Si  Si21  1  0.588  0.540  0.288  1.0
  Si  Si22  1  0.412  0.040  0.212  1.0
  Si  Si23  1  0.912  0.460  0.788  1.0
  Si  Si24  1  0.393  0.024  0.794  1.0
  Si  Si25  1  0.893  0.476  0.206  1.0
  Si  Si26  1  0.107  0.976  0.294  1.0
  Si  Si27  1  0.607  0.524  0.706  1.0
  Si  Si28  1  0.968  0.373  0.498  1.0
  Si  Si29  1  0.468  0.127  0.502  1.0
  Si  Si30  1  0.532  0.627  0.998  1.0
  Si  Si31  1  0.032  0.873  0.002  1.0
  Si  Si32  1  0.219  0.615  0.498  1.0
  Si  Si33  1  0.719  0.885  0.502  1.0
  Si  Si34  1  0.281  0.385  0.998  1.0
  Si  Si35  1  0.781  0.115  0.002  1.0
[/CIF]
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The crystal structure described by Nd(ScSi)4 crystallizes in the orthorhombic P2_12_12_1 space group. Nd(1) is bonded in a 7-coordinate geometry to one Si(4), two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 6-coordinate geometry to one Si(2), one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded to one Si(1), one Si(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted corner and face-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the fourth Sc site, Sc(4) is bonded to one Si(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms to form a mixture of distorted corner and face-sharing ScSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 42-44°. There are four inequivalent Si sites. In the first Si site, Si(4) is bonded in a 9-coordinate geometry to one Nd(1), one Sc(4), two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), and one Si(3) atom. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Sc(2), one Sc(3), two equivalent Sc(1), two equivalent Sc(4), and one Si(2) atom. In the third Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Nd(1), one Sc(1), one Sc(3), one Sc(4), two equivalent Sc(2), and one Si(1) atom. In the fourth Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nd(1), one Sc(1), one Sc(2), two equivalent Sc(3), two equivalent Sc(4), and one Si(4) atom. is represented by the CIF card [CIF]
data_Nd(ScSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.119
_cell_length_b   7.344
_cell_length_c   13.940
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   728.812
_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  0.238  0.674  0.157  1.0
  Nd  Nd1  1  0.738  0.826  0.843  1.0
  Nd  Nd2  1  0.262  0.326  0.657  1.0
  Nd  Nd3  1  0.762  0.174  0.343  1.0
  Sc  Sc4  1  0.923  0.674  0.623  1.0
  Sc  Sc5  1  0.423  0.826  0.377  1.0
  Sc  Sc6  1  0.577  0.326  0.123  1.0
  Sc  Sc7  1  0.077  0.174  0.877  1.0
  Sc  Sc8  1  0.580  0.321  0.874  1.0
  Sc  Sc9  1  0.080  0.179  0.126  1.0
  Sc  Sc10  1  0.920  0.679  0.374  1.0
  Sc  Sc11  1  0.420  0.821  0.626  1.0
  Sc  Sc12  1  0.091  0.004  0.501  1.0
  Sc  Sc13  1  0.591  0.496  0.499  1.0
  Sc  Sc14  1  0.409  0.996  0.001  1.0
  Sc  Sc15  1  0.909  0.504  0.999  1.0
  Sc  Sc16  1  0.270  0.319  0.354  1.0
  Sc  Sc17  1  0.770  0.181  0.646  1.0
  Sc  Sc18  1  0.230  0.681  0.854  1.0
  Sc  Sc19  1  0.730  0.819  0.146  1.0
  Si  Si20  1  0.088  0.960  0.712  1.0
  Si  Si21  1  0.588  0.540  0.288  1.0
  Si  Si22  1  0.412  0.040  0.212  1.0
  Si  Si23  1  0.912  0.460  0.788  1.0
  Si  Si24  1  0.393  0.024  0.794  1.0
  Si  Si25  1  0.893  0.476  0.206  1.0
  Si  Si26  1  0.107  0.976  0.294  1.0
  Si  Si27  1  0.607  0.524  0.706  1.0
  Si  Si28  1  0.968  0.373  0.498  1.0
  Si  Si29  1  0.468  0.127  0.502  1.0
  Si  Si30  1  0.532  0.627  0.998  1.0
  Si  Si31  1  0.032  0.873  0.002  1.0
  Si  Si32  1  0.219  0.615  0.498  1.0
  Si  Si33  1  0.719  0.885  0.502  1.0
  Si  Si34  1  0.281  0.385  0.998  1.0
  Si  Si35  1  0.781  0.115  0.002  1.0
[/CIF]
.