The compound described by CuSiBr is half-Heusler structured and crystallizes in the cubic F-43m space group. Cu(1) is bonded to four equivalent Si(1) and four equivalent Br(1) atoms to form distorted edge-sharing CuSi4Br4 tetrahedra. Si(1) is bonded to four equivalent Cu(1) atoms to form distorted SiCu4 tetrahedra that share corners with four equivalent Br(1)Cu4 tetrahedra, corners with twelve equivalent Si(1)Cu4 tetrahedra, and edges with six equivalent Br(1)Cu4 tetrahedra. Br(1) is bonded to four equivalent Cu(1) atoms to form BrCu4 tetrahedra that share corners with four equivalent Si(1)Cu4 tetrahedra, corners with twelve equivalent Br(1)Cu4 tetrahedra, and edges with six equivalent Si(1)Cu4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.459
_cell_length_b   4.459
_cell_length_c   4.459
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   62.705
_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
  Cu  Cu0  1  0.750  0.750  0.750  1.0
  Si  Si1  1  0.000  0.000  0.000  1.0
  Br  Br2  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by CuSiBr is half-Heusler structured and crystallizes in the cubic F-43m space group. Cu(1) is bonded to four equivalent Si(1) and four equivalent Br(1) atoms to form distorted edge-sharing CuSi4Br4 tetrahedra. Si(1) is bonded to four equivalent Cu(1) atoms to form distorted SiCu4 tetrahedra that share corners with four equivalent Br(1)Cu4 tetrahedra, corners with twelve equivalent Si(1)Cu4 tetrahedra, and edges with six equivalent Br(1)Cu4 tetrahedra. Br(1) is bonded to four equivalent Cu(1) atoms to form BrCu4 tetrahedra that share corners with four equivalent Si(1)Cu4 tetrahedra, corners with twelve equivalent Br(1)Cu4 tetrahedra, and edges with six equivalent Si(1)Cu4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CuSiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.459
_cell_length_b   4.459
_cell_length_c   4.459
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   62.705
_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
  Cu  Cu0  1  0.750  0.750  0.750  1.0
  Si  Si1  1  0.000  0.000  0.000  1.0
  Br  Br2  1  0.500  0.500  0.500  1.0
[/CIF]
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