The material described by ScZr4(NiSn)5 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(5), three equivalent Sn(1), and three equivalent Sn(3) atoms. There are four inequivalent Zr sites. In the first Zr site, 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(4) atoms. In the second Zr site, Zr(2) is bonded in a 10-coordinate geometry to one Ni(3), three equivalent Ni(2), three equivalent Sn(4), and three equivalent Sn(5) atoms. In the third Zr site, Zr(3) is bonded in a 10-coordinate geometry to one Ni(4), three equivalent Ni(3), three equivalent Sn(2), and three equivalent Sn(5) atoms. In the fourth Zr site, Zr(4) is bonded in a 10-coordinate geometry to one Ni(5), three equivalent Ni(4), three equivalent Sn(2), and three equivalent Sn(3) atoms. There are five 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(4), and three equivalent Sn(1) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to one Zr(1), three equivalent Zr(2), one Sn(5), and three equivalent Sn(4) atoms. In the third Ni site, Ni(3) is bonded in a body-centered cubic geometry to one Zr(2), three equivalent Zr(3), one Sn(2), and three equivalent Sn(5) atoms. In the fourth Ni site, Ni(4) is bonded in a body-centered cubic geometry to one Zr(3), three equivalent Zr(4), one Sn(3), and three equivalent Sn(2) atoms. In the fifth Ni site, Ni(5) is bonded in a body-centered cubic geometry to three equivalent Sc(1), one Zr(4), one Sn(1), and three equivalent Sn(3) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(4), one Ni(4), and three equivalent Ni(5) atoms. In the second Sn site, Sn(4) is bonded in a distorted q6 geometry to three equivalent Zr(1), three equivalent Zr(2), one Ni(1), and three equivalent Ni(2) atoms. In the third Sn site, Sn(5) is bonded in a distorted q6 geometry to three equivalent Zr(2), three equivalent Zr(3), one Ni(2), and three equivalent Ni(3) atoms. In the fourth Sn site, Sn(1) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(1), one Ni(5), and three equivalent Ni(1) atoms. In the fifth Sn site, Sn(2) is bonded in a distorted q6 geometry to three equivalent Zr(3), three equivalent Zr(4), one Ni(3), and three equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4Sc(NiSn)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.033
_cell_length_b   18.033
_cell_length_c   18.033
_cell_angle_alpha   13.952
_cell_angle_beta   13.952
_cell_angle_gamma   13.952
_symmetry_Int_Tables_number   1
_cell_volume   296.658
_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  0.650  0.650  0.650  1.0
  Zr  Zr1  1  0.250  0.250  0.250  1.0
  Zr  Zr2  1  0.850  0.850  0.850  1.0
  Zr  Zr3  1  0.450  0.450  0.450  1.0
  Sc  Sc4  1  0.050  0.050  0.050  1.0
  Ni  Ni5  1  1.000  1.000  1.000  1.0
  Ni  Ni6  1  0.600  0.600  0.600  1.0
  Ni  Ni7  1  0.200  0.200  0.200  1.0
  Ni  Ni8  1  0.800  0.800  0.800  1.0
  Ni  Ni9  1  0.400  0.400  0.400  1.0
  Sn  Sn10  1  0.350  0.350  0.350  1.0
  Sn  Sn11  1  0.150  0.150  0.150  1.0
  Sn  Sn12  1  0.750  0.750  0.750  1.0
  Sn  Sn13  1  0.950  0.950  0.950  1.0
  Sn  Sn14  1  0.550  0.550  0.550  1.0
[/CIF]
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The material described by ScZr4(NiSn)5 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(5), three equivalent Sn(1), and three equivalent Sn(3) atoms. There are four inequivalent Zr sites. In the first Zr site, 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(4) atoms. In the second Zr site, Zr(2) is bonded in a 10-coordinate geometry to one Ni(3), three equivalent Ni(2), three equivalent Sn(4), and three equivalent Sn(5) atoms. In the third Zr site, Zr(3) is bonded in a 10-coordinate geometry to one Ni(4), three equivalent Ni(3), three equivalent Sn(2), and three equivalent Sn(5) atoms. In the fourth Zr site, Zr(4) is bonded in a 10-coordinate geometry to one Ni(5), three equivalent Ni(4), three equivalent Sn(2), and three equivalent Sn(3) atoms. There are five 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(4), and three equivalent Sn(1) atoms. In the second Ni site, Ni(2) is bonded in a body-centered cubic geometry to one Zr(1), three equivalent Zr(2), one Sn(5), and three equivalent Sn(4) atoms. In the third Ni site, Ni(3) is bonded in a body-centered cubic geometry to one Zr(2), three equivalent Zr(3), one Sn(2), and three equivalent Sn(5) atoms. In the fourth Ni site, Ni(4) is bonded in a body-centered cubic geometry to one Zr(3), three equivalent Zr(4), one Sn(3), and three equivalent Sn(2) atoms. In the fifth Ni site, Ni(5) is bonded in a body-centered cubic geometry to three equivalent Sc(1), one Zr(4), one Sn(1), and three equivalent Sn(3) atoms. There are five inequivalent Sn sites. In the first Sn site, Sn(3) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(4), one Ni(4), and three equivalent Ni(5) atoms. In the second Sn site, Sn(4) is bonded in a distorted q6 geometry to three equivalent Zr(1), three equivalent Zr(2), one Ni(1), and three equivalent Ni(2) atoms. In the third Sn site, Sn(5) is bonded in a distorted q6 geometry to three equivalent Zr(2), three equivalent Zr(3), one Ni(2), and three equivalent Ni(3) atoms. In the fourth Sn site, Sn(1) is bonded in a distorted q6 geometry to three equivalent Sc(1), three equivalent Zr(1), one Ni(5), and three equivalent Ni(1) atoms. In the fifth Sn site, Sn(2) is bonded in a distorted q6 geometry to three equivalent Zr(3), three equivalent Zr(4), one Ni(3), and three equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr4Sc(NiSn)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.033
_cell_length_b   18.033
_cell_length_c   18.033
_cell_angle_alpha   13.952
_cell_angle_beta   13.952
_cell_angle_gamma   13.952
_symmetry_Int_Tables_number   1
_cell_volume   296.658
_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  0.650  0.650  0.650  1.0
  Zr  Zr1  1  0.250  0.250  0.250  1.0
  Zr  Zr2  1  0.850  0.850  0.850  1.0
  Zr  Zr3  1  0.450  0.450  0.450  1.0
  Sc  Sc4  1  0.050  0.050  0.050  1.0
  Ni  Ni5  1  1.000  1.000  1.000  1.0
  Ni  Ni6  1  0.600  0.600  0.600  1.0
  Ni  Ni7  1  0.200  0.200  0.200  1.0
  Ni  Ni8  1  0.800  0.800  0.800  1.0
  Ni  Ni9  1  0.400  0.400  0.400  1.0
  Sn  Sn10  1  0.350  0.350  0.350  1.0
  Sn  Sn11  1  0.150  0.150  0.150  1.0
  Sn  Sn12  1  0.750  0.750  0.750  1.0
  Sn  Sn13  1  0.950  0.950  0.950  1.0
  Sn  Sn14  1  0.550  0.550  0.550  1.0
[/CIF]
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