The material described by Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to two equivalent Re(1), two equivalent Re(2), one Si(1), one Si(2), one Si(3), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent Re(1), two equivalent Re(2), one Si(1), one Si(2), one Si(3), and three equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded in a 9-coordinate geometry to two equivalent Re(2), three equivalent Re(1), one Si(1), one Si(2), one Si(4), and three equivalent Si(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 11-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), three equivalent Sc(3), one Si(1), one Si(2), and two equivalent Si(3) atoms. In the second Re site, Re(2) is bonded to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Re(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted corner and face-sharing ReSc6Re2Si4 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Re(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Re(1), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), three equivalent Sc(3), two equivalent Re(1), and two equivalent Re(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Sc(3), two equivalent Sc(1), three equivalent Sc(2), and two equivalent Re(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3Re2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.084
_cell_length_b   10.084
_cell_length_c   13.742
_cell_angle_alpha   52.764
_cell_angle_beta   52.764
_cell_angle_gamma   30.351
_symmetry_Int_Tables_number   1
_cell_volume   550.056
_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  0.205  0.062  0.523  1.0
  Sc  Sc1  1  0.938  0.795  0.977  1.0
  Sc  Sc2  1  0.795  0.938  0.477  1.0
  Sc  Sc3  1  0.062  0.205  0.023  1.0
  Sc  Sc4  1  0.249  0.428  0.354  1.0
  Sc  Sc5  1  0.572  0.751  0.146  1.0
  Sc  Sc6  1  0.954  0.188  0.358  1.0
  Sc  Sc7  1  0.812  0.046  0.142  1.0
  Sc  Sc8  1  0.751  0.572  0.646  1.0
  Sc  Sc9  1  0.428  0.249  0.854  1.0
  Sc  Sc10  1  0.046  0.812  0.642  1.0
  Sc  Sc11  1  0.188  0.954  0.858  1.0
  Re  Re12  1  0.639  0.425  0.577  1.0
  Re  Re13  1  0.575  0.361  0.923  1.0
  Re  Re14  1  0.425  0.639  0.077  1.0
  Re  Re15  1  0.361  0.575  0.423  1.0
  Re  Re16  1  0.581  0.912  0.755  1.0
  Re  Re17  1  0.088  0.419  0.745  1.0
  Re  Re18  1  0.912  0.581  0.255  1.0
  Re  Re19  1  0.419  0.088  0.245  1.0
  Si  Si20  1  0.859  0.141  0.750  1.0
  Si  Si21  1  0.348  0.652  0.750  1.0
  Si  Si22  1  0.652  0.348  0.250  1.0
  Si  Si23  1  0.141  0.859  0.250  1.0
  Si  Si24  1  0.484  0.733  0.384  1.0
  Si  Si25  1  0.267  0.516  0.116  1.0
  Si  Si26  1  0.697  0.854  0.384  1.0
  Si  Si27  1  0.146  0.303  0.116  1.0
  Si  Si28  1  0.516  0.267  0.616  1.0
  Si  Si29  1  0.733  0.484  0.884  1.0
  Si  Si30  1  0.303  0.146  0.616  1.0
  Si  Si31  1  0.854  0.697  0.884  1.0
[/CIF]
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The material described by Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to two equivalent Re(1), two equivalent Re(2), one Si(1), one Si(2), one Si(3), and two equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent Re(1), two equivalent Re(2), one Si(1), one Si(2), one Si(3), and three equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded in a 9-coordinate geometry to two equivalent Re(2), three equivalent Re(1), one Si(1), one Si(2), one Si(4), and three equivalent Si(3) atoms. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded in a 11-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), three equivalent Sc(3), one Si(1), one Si(2), and two equivalent Si(3) atoms. In the second Re site, Re(2) is bonded to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Re(2), two equivalent Si(3), and two equivalent Si(4) atoms to form a mixture of distorted corner and face-sharing ReSc6Re2Si4 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Re(1), and two equivalent Si(2) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), two equivalent Re(1), and two equivalent Si(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), three equivalent Sc(3), two equivalent Re(1), and two equivalent Re(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to one Sc(3), two equivalent Sc(1), three equivalent Sc(2), and two equivalent Re(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc3Re2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.084
_cell_length_b   10.084
_cell_length_c   13.742
_cell_angle_alpha   52.764
_cell_angle_beta   52.764
_cell_angle_gamma   30.351
_symmetry_Int_Tables_number   1
_cell_volume   550.056
_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  0.205  0.062  0.523  1.0
  Sc  Sc1  1  0.938  0.795  0.977  1.0
  Sc  Sc2  1  0.795  0.938  0.477  1.0
  Sc  Sc3  1  0.062  0.205  0.023  1.0
  Sc  Sc4  1  0.249  0.428  0.354  1.0
  Sc  Sc5  1  0.572  0.751  0.146  1.0
  Sc  Sc6  1  0.954  0.188  0.358  1.0
  Sc  Sc7  1  0.812  0.046  0.142  1.0
  Sc  Sc8  1  0.751  0.572  0.646  1.0
  Sc  Sc9  1  0.428  0.249  0.854  1.0
  Sc  Sc10  1  0.046  0.812  0.642  1.0
  Sc  Sc11  1  0.188  0.954  0.858  1.0
  Re  Re12  1  0.639  0.425  0.577  1.0
  Re  Re13  1  0.575  0.361  0.923  1.0
  Re  Re14  1  0.425  0.639  0.077  1.0
  Re  Re15  1  0.361  0.575  0.423  1.0
  Re  Re16  1  0.581  0.912  0.755  1.0
  Re  Re17  1  0.088  0.419  0.745  1.0
  Re  Re18  1  0.912  0.581  0.255  1.0
  Re  Re19  1  0.419  0.088  0.245  1.0
  Si  Si20  1  0.859  0.141  0.750  1.0
  Si  Si21  1  0.348  0.652  0.750  1.0
  Si  Si22  1  0.652  0.348  0.250  1.0
  Si  Si23  1  0.141  0.859  0.250  1.0
  Si  Si24  1  0.484  0.733  0.384  1.0
  Si  Si25  1  0.267  0.516  0.116  1.0
  Si  Si26  1  0.697  0.854  0.384  1.0
  Si  Si27  1  0.146  0.303  0.116  1.0
  Si  Si28  1  0.516  0.267  0.616  1.0
  Si  Si29  1  0.733  0.484  0.884  1.0
  Si  Si30  1  0.303  0.146  0.616  1.0
  Si  Si31  1  0.854  0.697  0.884  1.0
[/CIF]
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