The material structure described by Cr3NiSb4 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Sb(2) atoms to form distorted edge-sharing CrSb6 octahedra. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Ni(1) is bonded in a body-centered cubic geometry to two equivalent Cr(2) and six equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent Cr(2) and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.038
_cell_length_b   4.038
_cell_length_c   11.343
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   160.147
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.244  1.0
  Cr  Cr2  1  0.000  0.000  0.756  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Sb  Sb4  1  0.333  0.667  0.888  1.0
  Sb  Sb5  1  0.333  0.667  0.373  1.0
  Sb  Sb6  1  0.667  0.333  0.112  1.0
  Sb  Sb7  1  0.667  0.333  0.627  1.0
[/CIF]
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The material structure described by Cr3NiSb4 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to six equivalent Sb(2) atoms to form distorted edge-sharing CrSb6 octahedra. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to one Ni(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. Ni(1) is bonded in a body-centered cubic geometry to two equivalent Cr(2) and six equivalent Sb(1) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to three equivalent Cr(2) and three equivalent Ni(1) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cr3NiSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.038
_cell_length_b   4.038
_cell_length_c   11.343
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   160.147
_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
  Cr  Cr0  1  0.000  0.000  0.500  1.0
  Cr  Cr1  1  0.000  0.000  0.244  1.0
  Cr  Cr2  1  0.000  0.000  0.756  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Sb  Sb4  1  0.333  0.667  0.888  1.0
  Sb  Sb5  1  0.333  0.667  0.373  1.0
  Sb  Sb6  1  0.667  0.333  0.112  1.0
  Sb  Sb7  1  0.667  0.333  0.627  1.0
[/CIF]
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