The structure described by Sc5Si4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one Si(2), two equivalent Si(1), and three equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), four equivalent Sc(3), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), four equivalent Sc(2), and one Si(1) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Sc(1), three equivalent Sc(3), and four equivalent Sc(2) atoms. is represented by the CIF card [CIF]
data_Sc5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.030
_cell_length_b   7.142
_cell_length_c   13.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.931
_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
  Sc  Sc0  1  0.208  0.001  0.750  1.0
  Sc  Sc1  1  0.792  0.999  0.250  1.0
  Sc  Sc2  1  0.292  0.501  0.250  1.0
  Sc  Sc3  1  0.708  0.499  0.750  1.0
  Sc  Sc4  1  0.024  0.679  0.599  1.0
  Sc  Sc5  1  0.976  0.321  0.401  1.0
  Sc  Sc6  1  0.476  0.179  0.401  1.0
  Sc  Sc7  1  0.976  0.321  0.099  1.0
  Sc  Sc8  1  0.524  0.821  0.599  1.0
  Sc  Sc9  1  0.024  0.679  0.901  1.0
  Sc  Sc10  1  0.524  0.821  0.901  1.0
  Sc  Sc11  1  0.476  0.179  0.099  1.0
  Sc  Sc12  1  0.376  0.331  0.621  1.0
  Sc  Sc13  1  0.624  0.669  0.379  1.0
  Sc  Sc14  1  0.124  0.831  0.379  1.0
  Sc  Sc15  1  0.624  0.669  0.121  1.0
  Sc  Sc16  1  0.876  0.169  0.621  1.0
  Sc  Sc17  1  0.376  0.331  0.879  1.0
  Sc  Sc18  1  0.876  0.169  0.879  1.0
  Sc  Sc19  1  0.124  0.831  0.121  1.0
  Si  Si20  1  0.081  0.390  0.750  1.0
  Si  Si21  1  0.919  0.610  0.250  1.0
  Si  Si22  1  0.419  0.890  0.250  1.0
  Si  Si23  1  0.581  0.110  0.750  1.0
  Si  Si24  1  0.326  0.634  0.750  1.0
  Si  Si25  1  0.674  0.366  0.250  1.0
  Si  Si26  1  0.174  0.134  0.250  1.0
  Si  Si27  1  0.826  0.866  0.750  1.0
  Si  Si28  1  0.209  0.033  0.541  1.0
  Si  Si29  1  0.791  0.967  0.459  1.0
  Si  Si30  1  0.291  0.533  0.459  1.0
  Si  Si31  1  0.791  0.967  0.041  1.0
  Si  Si32  1  0.709  0.467  0.541  1.0
  Si  Si33  1  0.209  0.033  0.959  1.0
  Si  Si34  1  0.709  0.467  0.959  1.0
  Si  Si35  1  0.291  0.533  0.041  1.0
[/CIF]
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The structure described by Sc5Si4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Si(1), two equivalent Si(2), and two equivalent Si(3) atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one Si(2), two equivalent Si(1), and three equivalent Si(3) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), four equivalent Sc(3), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), four equivalent Sc(2), and one Si(1) atom. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Sc(1), three equivalent Sc(3), and four equivalent Sc(2) atoms. is represented by the CIF card [CIF]
data_Sc5Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.030
_cell_length_b   7.142
_cell_length_c   13.643
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   684.931
_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
  Sc  Sc0  1  0.208  0.001  0.750  1.0
  Sc  Sc1  1  0.792  0.999  0.250  1.0
  Sc  Sc2  1  0.292  0.501  0.250  1.0
  Sc  Sc3  1  0.708  0.499  0.750  1.0
  Sc  Sc4  1  0.024  0.679  0.599  1.0
  Sc  Sc5  1  0.976  0.321  0.401  1.0
  Sc  Sc6  1  0.476  0.179  0.401  1.0
  Sc  Sc7  1  0.976  0.321  0.099  1.0
  Sc  Sc8  1  0.524  0.821  0.599  1.0
  Sc  Sc9  1  0.024  0.679  0.901  1.0
  Sc  Sc10  1  0.524  0.821  0.901  1.0
  Sc  Sc11  1  0.476  0.179  0.099  1.0
  Sc  Sc12  1  0.376  0.331  0.621  1.0
  Sc  Sc13  1  0.624  0.669  0.379  1.0
  Sc  Sc14  1  0.124  0.831  0.379  1.0
  Sc  Sc15  1  0.624  0.669  0.121  1.0
  Sc  Sc16  1  0.876  0.169  0.621  1.0
  Sc  Sc17  1  0.376  0.331  0.879  1.0
  Sc  Sc18  1  0.876  0.169  0.879  1.0
  Sc  Sc19  1  0.124  0.831  0.121  1.0
  Si  Si20  1  0.081  0.390  0.750  1.0
  Si  Si21  1  0.919  0.610  0.250  1.0
  Si  Si22  1  0.419  0.890  0.250  1.0
  Si  Si23  1  0.581  0.110  0.750  1.0
  Si  Si24  1  0.326  0.634  0.750  1.0
  Si  Si25  1  0.674  0.366  0.250  1.0
  Si  Si26  1  0.174  0.134  0.250  1.0
  Si  Si27  1  0.826  0.866  0.750  1.0
  Si  Si28  1  0.209  0.033  0.541  1.0
  Si  Si29  1  0.791  0.967  0.459  1.0
  Si  Si30  1  0.291  0.533  0.459  1.0
  Si  Si31  1  0.791  0.967  0.041  1.0
  Si  Si32  1  0.709  0.467  0.541  1.0
  Si  Si33  1  0.209  0.033  0.959  1.0
  Si  Si34  1  0.709  0.467  0.959  1.0
  Si  Si35  1  0.291  0.533  0.041  1.0
[/CIF]
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