The material structure described by ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 10-coordinate geometry to one Ni(1), three equivalent Ni(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. Zr(1) is bonded in a 10-coordinate geometry to one Ni(2), three equivalent Ni(1), three equivalent Sn(1), and three equivalent Sn(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a body-centered cubic geometry to one Sc(1), three equivalent Zr(1), one Sn(1), and three equivalent Sn(2) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to three equivalent Sc(1), one Zr(1), one Sn(2), and three equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(1), one Ni(1), and three equivalent Ni(2) atoms. In the second Sn site, Sn(2) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(1), one Ni(2), and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrSc(NiSn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.566
_cell_length_b   7.566
_cell_length_c   7.566
_cell_angle_alpha   33.501
_cell_angle_beta   33.501
_cell_angle_gamma   33.501
_symmetry_Int_Tables_number   1
_cell_volume   117.512
_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
  Zr  Zr0  1  0.374  0.374  0.374  1.0
  Sc  Sc1  1  0.876  0.876  0.876  1.0
  Ni  Ni2  1  0.001  0.001  0.001  1.0
  Ni  Ni3  1  0.499  0.499  0.499  1.0
  Sn  Sn4  1  0.125  0.125  0.125  1.0
  Sn  Sn5  1  0.625  0.625  0.625  1.0
[/CIF]
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The material structure described by ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. Sc(1) is bonded in a 10-coordinate geometry to one Ni(1), three equivalent Ni(2), three equivalent Sn(1), and three equivalent Sn(2) atoms. Zr(1) is bonded in a 10-coordinate geometry to one Ni(2), three equivalent Ni(1), three equivalent Sn(1), and three equivalent Sn(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a body-centered cubic geometry to one Sc(1), three equivalent Zr(1), one Sn(1), and three equivalent Sn(2) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to three equivalent Sc(1), one Zr(1), one Sn(2), and three equivalent Sn(1) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(1), one Ni(1), and three equivalent Ni(2) atoms. In the second Sn site, Sn(2) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(1), one Ni(2), and three equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrSc(NiSn)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.566
_cell_length_b   7.566
_cell_length_c   7.566
_cell_angle_alpha   33.501
_cell_angle_beta   33.501
_cell_angle_gamma   33.501
_symmetry_Int_Tables_number   1
_cell_volume   117.512
_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
  Zr  Zr0  1  0.374  0.374  0.374  1.0
  Sc  Sc1  1  0.876  0.876  0.876  1.0
  Ni  Ni2  1  0.001  0.001  0.001  1.0
  Ni  Ni3  1  0.499  0.499  0.499  1.0
  Sn  Sn4  1  0.125  0.125  0.125  1.0
  Sn  Sn5  1  0.625  0.625  0.625  1.0
[/CIF]
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