The material described by Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(1) atoms. In the third Sc site, Sc(3) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(2) atoms. Hf(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(3) atoms. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Sc(3), two equivalent Hf(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Sc(3), four equivalent Hf(1), and two equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(7) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(8) atoms. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(5) atoms. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(6) atoms. is represented by the CIF card [CIF]
data_HfSc3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.674
_cell_length_b   3.734
_cell_length_c   14.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.257
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.000  0.104  1.0
  Sc  Sc1  1  0.000  0.500  0.603  1.0
  Sc  Sc2  1  0.500  0.500  0.396  1.0
  Sc  Sc3  1  0.500  0.000  0.898  1.0
  Si  Si4  1  0.000  0.000  0.449  1.0
  Si  Si5  1  0.000  0.500  0.945  1.0
  Si  Si6  1  0.500  0.500  0.053  1.0
  Si  Si7  1  0.500  0.000  0.553  1.0
  Si  Si8  1  0.000  0.500  0.249  1.0
  Si  Si9  1  0.000  0.000  0.750  1.0
  Si  Si10  1  0.500  0.000  0.250  1.0
  Si  Si11  1  0.500  0.500  0.751  1.0
[/CIF]
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The material described by Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(4) atoms. In the second Sc site, Sc(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(1) atoms. In the third Sc site, Sc(3) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), two equivalent Si(8), and four equivalent Si(2) atoms. Hf(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(5), two equivalent Si(7), and four equivalent Si(3) atoms. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to two equivalent Sc(1), four equivalent Sc(2), and two equivalent Si(4) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to four equivalent Sc(3), two equivalent Hf(1), and two equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Sc(3), four equivalent Hf(1), and two equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to two equivalent Sc(2), four equivalent Sc(1), and two equivalent Si(1) atoms. In the fifth Si site, Si(5) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(7) atoms. In the sixth Si site, Si(6) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(8) atoms. In the seventh Si site, Si(7) is bonded in a 8-coordinate geometry to two equivalent Sc(2), two equivalent Hf(1), and four equivalent Si(5) atoms. In the eighth Si site, Si(8) is bonded in a 8-coordinate geometry to two equivalent Sc(1), two equivalent Sc(3), and four equivalent Si(6) atoms. is represented by the CIF card [CIF]
data_HfSc3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.674
_cell_length_b   3.734
_cell_length_c   14.600
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.257
_cell_formula_units_Z   1
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
  Hf  Hf0  1  0.000  0.000  0.104  1.0
  Sc  Sc1  1  0.000  0.500  0.603  1.0
  Sc  Sc2  1  0.500  0.500  0.396  1.0
  Sc  Sc3  1  0.500  0.000  0.898  1.0
  Si  Si4  1  0.000  0.000  0.449  1.0
  Si  Si5  1  0.000  0.500  0.945  1.0
  Si  Si6  1  0.500  0.500  0.053  1.0
  Si  Si7  1  0.500  0.000  0.553  1.0
  Si  Si8  1  0.000  0.500  0.249  1.0
  Si  Si9  1  0.000  0.000  0.750  1.0
  Si  Si10  1  0.500  0.000  0.250  1.0
  Si  Si11  1  0.500  0.500  0.751  1.0
[/CIF]
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