The material described by TbScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to two equivalent Sc(2), one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Tb site, Tb(2) is bonded in a 11-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to two equivalent Sc(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fourth Tb site, Tb(4) 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 two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Tb(2), one Si(2), one Si(4), and two equivalent Si(3) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Tb(2), two equivalent Tb(1), two equivalent Tb(3), and two equivalent Si(1) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Tb(2), one Tb(4), two equivalent Tb(1), two equivalent Tb(3), two equivalent Sc(2), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Tb(2), two equivalent Tb(1), two equivalent Tb(4), and four equivalent Sc(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Tb(4), two equivalent Tb(1), two equivalent Tb(3), and four equivalent Sc(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Tb(4), two equivalent Tb(2), two equivalent Tb(3), and four equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_TbScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.155
_cell_length_b   8.614
_cell_length_c   9.133
_cell_angle_alpha   57.985
_cell_angle_beta   90.004
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   410.533
_cell_formula_units_Z   6
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  0.750  0.276  0.701  1.0
  Tb  Tb1  1  0.750  0.724  0.977  1.0
  Tb  Tb2  1  0.750  1.000  0.308  1.0
  Tb  Tb3  1  0.250  0.746  0.251  1.0
  Tb  Tb4  1  0.250  0.254  0.997  1.0
  Tb  Tb5  1  0.250  1.000  0.752  1.0
  Sc  Sc6  1  0.500  0.306  0.351  1.0
  Sc  Sc7  1  0.500  0.694  0.657  1.0
  Sc  Sc8  1  0.001  0.693  0.657  1.0
  Sc  Sc9  1  0.001  0.307  0.351  1.0
  Sc  Sc10  1  0.750  0.643  0.354  1.0
  Sc  Sc11  1  0.750  0.357  0.997  1.0
  Si  Si12  1  0.558  0.000  0.022  1.0
  Si  Si13  1  0.942  0.000  0.022  1.0
  Si  Si14  1  0.750  1.000  0.620  1.0
  Si  Si15  1  0.250  0.406  0.583  1.0
  Si  Si16  1  0.250  0.594  0.989  1.0
  Si  Si17  1  0.250  1.000  0.410  1.0
[/CIF]
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The material described by TbScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 7-coordinate geometry to two equivalent Sc(2), one Si(2), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Tb site, Tb(2) is bonded in a 11-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), one Si(2), two equivalent Si(1), and two equivalent Si(4) atoms. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to two equivalent Sc(2), one Si(4), two equivalent Si(1), and two equivalent Si(3) atoms. In the fourth Tb site, Tb(4) 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 two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one Tb(2), one Si(2), one Si(4), and two equivalent Si(3) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one Tb(2), two equivalent Tb(1), two equivalent Tb(3), and two equivalent Si(1) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Tb(2), one Tb(4), two equivalent Tb(1), two equivalent Tb(3), two equivalent Sc(2), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Tb(2), two equivalent Tb(1), two equivalent Tb(4), and four equivalent Sc(1) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Tb(4), two equivalent Tb(1), two equivalent Tb(3), and four equivalent Sc(1) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Tb(4), two equivalent Tb(2), two equivalent Tb(3), and four equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_TbScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.155
_cell_length_b   8.614
_cell_length_c   9.133
_cell_angle_alpha   57.985
_cell_angle_beta   90.004
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   410.533
_cell_formula_units_Z   6
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  0.750  0.276  0.701  1.0
  Tb  Tb1  1  0.750  0.724  0.977  1.0
  Tb  Tb2  1  0.750  1.000  0.308  1.0
  Tb  Tb3  1  0.250  0.746  0.251  1.0
  Tb  Tb4  1  0.250  0.254  0.997  1.0
  Tb  Tb5  1  0.250  1.000  0.752  1.0
  Sc  Sc6  1  0.500  0.306  0.351  1.0
  Sc  Sc7  1  0.500  0.694  0.657  1.0
  Sc  Sc8  1  0.001  0.693  0.657  1.0
  Sc  Sc9  1  0.001  0.307  0.351  1.0
  Sc  Sc10  1  0.750  0.643  0.354  1.0
  Sc  Sc11  1  0.750  0.357  0.997  1.0
  Si  Si12  1  0.558  0.000  0.022  1.0
  Si  Si13  1  0.942  0.000  0.022  1.0
  Si  Si14  1  0.750  1.000  0.620  1.0
  Si  Si15  1  0.250  0.406  0.583  1.0
  Si  Si16  1  0.250  0.594  0.989  1.0
  Si  Si17  1  0.250  1.000  0.410  1.0
[/CIF]
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