The crystal structure described by Y4ScSi10 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to six equivalent Si(1) and six equivalent Si(2) atoms to form YSi12 cuboctahedra that share edges with six equivalent Y(2)Si12 cuboctahedra, edges with six equivalent Sc(1)Si12 cuboctahedra,  a faceface with one Y(2)Si12 cuboctahedra,  a faceface with one Sc(1)Si12 cuboctahedra, and faces with six equivalent Y(1)Si12 cuboctahedra. In the second Y site, Y(2) is bonded to six equivalent Si(2) and six equivalent Si(3) atoms to form a mixture of face and edge-sharing YSi12 cuboctahedra. Sc(1) is bonded to twelve equivalent Si(1) atoms to form ScSi12 cuboctahedra that share edges with twelve equivalent Y(1)Si12 cuboctahedra, faces with two equivalent Y(1)Si12 cuboctahedra, and faces with six equivalent Sc(1)Si12 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Sc(1), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Y(2), and three equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Y(2) and three equivalent Si(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4ScSi10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.057
_cell_length_b   4.057
_cell_length_c   19.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.107
_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
  Y  Y0  1  0.000  0.000  0.806  1.0
  Y  Y1  1  0.000  0.000  0.601  1.0
  Y  Y2  1  0.000  0.000  0.399  1.0
  Y  Y3  1  0.000  0.000  0.194  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Si  Si5  1  0.667  0.333  0.908  1.0
  Si  Si6  1  0.667  0.333  0.703  1.0
  Si  Si7  1  0.667  0.333  0.500  1.0
  Si  Si8  1  0.667  0.333  0.297  1.0
  Si  Si9  1  0.667  0.333  0.092  1.0
  Si  Si10  1  0.333  0.667  0.908  1.0
  Si  Si11  1  0.333  0.667  0.703  1.0
  Si  Si12  1  0.333  0.667  0.500  1.0
  Si  Si13  1  0.333  0.667  0.297  1.0
  Si  Si14  1  0.333  0.667  0.092  1.0
[/CIF]
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The crystal structure described by Y4ScSi10 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to six equivalent Si(1) and six equivalent Si(2) atoms to form YSi12 cuboctahedra that share edges with six equivalent Y(2)Si12 cuboctahedra, edges with six equivalent Sc(1)Si12 cuboctahedra,  a faceface with one Y(2)Si12 cuboctahedra,  a faceface with one Sc(1)Si12 cuboctahedra, and faces with six equivalent Y(1)Si12 cuboctahedra. In the second Y site, Y(2) is bonded to six equivalent Si(2) and six equivalent Si(3) atoms to form a mixture of face and edge-sharing YSi12 cuboctahedra. Sc(1) is bonded to twelve equivalent Si(1) atoms to form ScSi12 cuboctahedra that share edges with twelve equivalent Y(1)Si12 cuboctahedra, faces with two equivalent Y(1)Si12 cuboctahedra, and faces with six equivalent Sc(1)Si12 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Sc(1), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Y(2), and three equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to six equivalent Y(2) and three equivalent Si(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y4ScSi10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.057
_cell_length_b   4.057
_cell_length_c   19.857
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.107
_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
  Y  Y0  1  0.000  0.000  0.806  1.0
  Y  Y1  1  0.000  0.000  0.601  1.0
  Y  Y2  1  0.000  0.000  0.399  1.0
  Y  Y3  1  0.000  0.000  0.194  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  Si  Si5  1  0.667  0.333  0.908  1.0
  Si  Si6  1  0.667  0.333  0.703  1.0
  Si  Si7  1  0.667  0.333  0.500  1.0
  Si  Si8  1  0.667  0.333  0.297  1.0
  Si  Si9  1  0.667  0.333  0.092  1.0
  Si  Si10  1  0.333  0.667  0.908  1.0
  Si  Si11  1  0.333  0.667  0.703  1.0
  Si  Si12  1  0.333  0.667  0.500  1.0
  Si  Si13  1  0.333  0.667  0.297  1.0
  Si  Si14  1  0.333  0.667  0.092  1.0
[/CIF]
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