The material described by Tb2Sc3Si4 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. There are two 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 53-54°. In the second Sc site, Sc(2) 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 Tb(1), two equivalent Sc(1), four equivalent Sc(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), two equivalent Sc(1), two equivalent Sc(2), and one Si(1) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Tb(1), one Sc(1), three equivalent Sc(2), and one Si(3) atom. is represented by the CIF file [CIF]
data_Tb2Sc3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.100
_cell_length_b   7.414
_cell_length_c   14.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   737.111
_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
  Tb  Tb0  1  0.012  0.176  0.098  1.0
  Tb  Tb1  1  0.988  0.824  0.902  1.0
  Tb  Tb2  1  0.488  0.676  0.902  1.0
  Tb  Tb3  1  0.988  0.824  0.598  1.0
  Tb  Tb4  1  0.512  0.324  0.098  1.0
  Tb  Tb5  1  0.012  0.176  0.402  1.0
  Tb  Tb6  1  0.512  0.324  0.402  1.0
  Tb  Tb7  1  0.488  0.676  0.598  1.0
  Sc  Sc8  1  0.163  0.503  0.750  1.0
  Sc  Sc9  1  0.837  0.497  0.250  1.0
  Sc  Sc10  1  0.337  0.003  0.250  1.0
  Sc  Sc11  1  0.663  0.997  0.750  1.0
  Sc  Sc12  1  0.330  0.177  0.625  1.0
  Sc  Sc13  1  0.670  0.823  0.375  1.0
  Sc  Sc14  1  0.170  0.677  0.375  1.0
  Sc  Sc15  1  0.670  0.823  0.125  1.0
  Sc  Sc16  1  0.830  0.323  0.625  1.0
  Sc  Sc17  1  0.330  0.177  0.875  1.0
  Sc  Sc18  1  0.830  0.323  0.875  1.0
  Sc  Sc19  1  0.170  0.677  0.125  1.0
  Si  Si20  1  0.034  0.117  0.750  1.0
  Si  Si21  1  0.966  0.883  0.250  1.0
  Si  Si22  1  0.466  0.617  0.250  1.0
  Si  Si23  1  0.534  0.383  0.750  1.0
  Si  Si24  1  0.286  0.874  0.750  1.0
  Si  Si25  1  0.714  0.126  0.250  1.0
  Si  Si26  1  0.214  0.374  0.250  1.0
  Si  Si27  1  0.786  0.626  0.750  1.0
  Si  Si28  1  0.157  0.465  0.539  1.0
  Si  Si29  1  0.843  0.535  0.461  1.0
  Si  Si30  1  0.343  0.965  0.461  1.0
  Si  Si31  1  0.843  0.535  0.039  1.0
  Si  Si32  1  0.657  0.035  0.539  1.0
  Si  Si33  1  0.157  0.465  0.961  1.0
  Si  Si34  1  0.657  0.035  0.961  1.0
  Si  Si35  1  0.343  0.965  0.039  1.0
[/CIF]
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The material described by Tb2Sc3Si4 crystallizes in the orthorhombic Pnma space group. Tb(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. There are two 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 53-54°. In the second Sc site, Sc(2) 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 Tb(1), two equivalent Sc(1), four equivalent Sc(2), and one Si(2) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to four equivalent Tb(1), two equivalent Sc(1), two equivalent Sc(2), and one Si(1) atom. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to four equivalent Tb(1), one Sc(1), three equivalent Sc(2), and one Si(3) atom. is represented by the CIF file [CIF]
data_Tb2Sc3Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.100
_cell_length_b   7.414
_cell_length_c   14.004
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   737.111
_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
  Tb  Tb0  1  0.012  0.176  0.098  1.0
  Tb  Tb1  1  0.988  0.824  0.902  1.0
  Tb  Tb2  1  0.488  0.676  0.902  1.0
  Tb  Tb3  1  0.988  0.824  0.598  1.0
  Tb  Tb4  1  0.512  0.324  0.098  1.0
  Tb  Tb5  1  0.012  0.176  0.402  1.0
  Tb  Tb6  1  0.512  0.324  0.402  1.0
  Tb  Tb7  1  0.488  0.676  0.598  1.0
  Sc  Sc8  1  0.163  0.503  0.750  1.0
  Sc  Sc9  1  0.837  0.497  0.250  1.0
  Sc  Sc10  1  0.337  0.003  0.250  1.0
  Sc  Sc11  1  0.663  0.997  0.750  1.0
  Sc  Sc12  1  0.330  0.177  0.625  1.0
  Sc  Sc13  1  0.670  0.823  0.375  1.0
  Sc  Sc14  1  0.170  0.677  0.375  1.0
  Sc  Sc15  1  0.670  0.823  0.125  1.0
  Sc  Sc16  1  0.830  0.323  0.625  1.0
  Sc  Sc17  1  0.330  0.177  0.875  1.0
  Sc  Sc18  1  0.830  0.323  0.875  1.0
  Sc  Sc19  1  0.170  0.677  0.125  1.0
  Si  Si20  1  0.034  0.117  0.750  1.0
  Si  Si21  1  0.966  0.883  0.250  1.0
  Si  Si22  1  0.466  0.617  0.250  1.0
  Si  Si23  1  0.534  0.383  0.750  1.0
  Si  Si24  1  0.286  0.874  0.750  1.0
  Si  Si25  1  0.714  0.126  0.250  1.0
  Si  Si26  1  0.214  0.374  0.250  1.0
  Si  Si27  1  0.786  0.626  0.750  1.0
  Si  Si28  1  0.157  0.465  0.539  1.0
  Si  Si29  1  0.843  0.535  0.461  1.0
  Si  Si30  1  0.343  0.965  0.461  1.0
  Si  Si31  1  0.843  0.535  0.039  1.0
  Si  Si32  1  0.657  0.035  0.539  1.0
  Si  Si33  1  0.157  0.465  0.961  1.0
  Si  Si34  1  0.657  0.035  0.961  1.0
  Si  Si35  1  0.343  0.965  0.039  1.0
[/CIF]
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