The compound described by Sc2(NbSi)3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Sc(3), and four equivalent Nb(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Nb(1), and four equivalent Nb(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sc(3), two equivalent Sc(1), two equivalent Nb(1), and four equivalent Nb(2) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Sc(3), two equivalent Sc(2), two equivalent Nb(1), and four equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2(NbSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.770
_cell_length_b   7.770
_cell_length_c   5.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.439
_symmetry_Int_Tables_number   1
_cell_volume   279.882
_cell_formula_units_Z   2
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  0.754  0.754  0.500  1.0
  Sc  Sc1  1  0.251  1.000  0.500  1.0
  Sc  Sc2  1  1.000  0.251  0.500  1.0
  Sc  Sc3  1  0.251  0.251  0.000  1.0
  Nb  Nb4  1  0.736  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.736  0.000  1.0
  Nb  Nb6  1  0.667  0.334  0.251  1.0
  Nb  Nb7  1  0.334  0.667  0.251  1.0
  Nb  Nb8  1  0.334  0.667  0.749  1.0
  Nb  Nb9  1  0.667  0.334  0.749  1.0
  Si  Si10  1  0.396  0.396  0.500  1.0
  Si  Si11  1  0.606  1.000  0.500  1.0
  Si  Si12  1  1.000  0.606  0.500  1.0
  Si  Si13  1  0.612  0.612  0.000  1.0
  Si  Si14  1  0.391  0.999  0.000  1.0
  Si  Si15  1  0.999  0.391  0.000  1.0
[/CIF]
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The compound described by Sc2(NbSi)3 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. In the second Sc site, Sc(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the third Sc site, Sc(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Sc(3), and four equivalent Nb(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Nb(1), and four equivalent Nb(2) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to one Sc(3), two equivalent Sc(1), two equivalent Nb(1), and four equivalent Nb(2) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to one Sc(3), two equivalent Sc(2), two equivalent Nb(1), and four equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2(NbSi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.770
_cell_length_b   7.770
_cell_length_c   5.377
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.439
_symmetry_Int_Tables_number   1
_cell_volume   279.882
_cell_formula_units_Z   2
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  0.754  0.754  0.500  1.0
  Sc  Sc1  1  0.251  1.000  0.500  1.0
  Sc  Sc2  1  1.000  0.251  0.500  1.0
  Sc  Sc3  1  0.251  0.251  0.000  1.0
  Nb  Nb4  1  0.736  0.000  0.000  1.0
  Nb  Nb5  1  0.000  0.736  0.000  1.0
  Nb  Nb6  1  0.667  0.334  0.251  1.0
  Nb  Nb7  1  0.334  0.667  0.251  1.0
  Nb  Nb8  1  0.334  0.667  0.749  1.0
  Nb  Nb9  1  0.667  0.334  0.749  1.0
  Si  Si10  1  0.396  0.396  0.500  1.0
  Si  Si11  1  0.606  1.000  0.500  1.0
  Si  Si12  1  1.000  0.606  0.500  1.0
  Si  Si13  1  0.612  0.612  0.000  1.0
  Si  Si14  1  0.391  0.999  0.000  1.0
  Si  Si15  1  0.999  0.391  0.000  1.0
[/CIF]
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