The material structure described by Hf2SiAs3 crystallizes in the tetragonal P-4m2 space group. Hf(1) is bonded in a 9-coordinate geometry to two equivalent Si(1), two equivalent As(2), and five equivalent As(1) atoms. Si(1) is bonded to four equivalent Hf(1) and four equivalent As(2) atoms to form distorted SiHf4As4 hexagonal bipyramids that share corners with four equivalent Si(1)Hf4As4 hexagonal bipyramids, edges with four equivalent As(2)Hf4Si4 hexagonal bipyramids, and faces with four equivalent Si(1)Hf4As4 hexagonal bipyramids. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to five equivalent Hf(1) atoms. In the second As site, As(2) is bonded to four equivalent Hf(1) and four equivalent Si(1) atoms to form distorted AsHf4Si4 hexagonal bipyramids that share corners with four equivalent As(2)Hf4Si4 hexagonal bipyramids, edges with four equivalent Si(1)Hf4As4 hexagonal bipyramids, and faces with four equivalent As(2)Hf4Si4 hexagonal bipyramids. is represented by the CIF file [CIF]
data_Hf2SiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.641
_cell_length_b   3.641
_cell_length_c   8.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   108.256
_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
  Hf  Hf0  1  0.500  0.000  0.734  1.0
  Hf  Hf1  1  0.000  0.500  0.266  1.0
  Si  Si2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.500  0.000  0.386  1.0
  As  As4  1  0.000  0.500  0.614  1.0
  As  As5  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Hf2SiAs3 crystallizes in the tetragonal P-4m2 space group. Hf(1) is bonded in a 9-coordinate geometry to two equivalent Si(1), two equivalent As(2), and five equivalent As(1) atoms. Si(1) is bonded to four equivalent Hf(1) and four equivalent As(2) atoms to form distorted SiHf4As4 hexagonal bipyramids that share corners with four equivalent Si(1)Hf4As4 hexagonal bipyramids, edges with four equivalent As(2)Hf4Si4 hexagonal bipyramids, and faces with four equivalent Si(1)Hf4As4 hexagonal bipyramids. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to five equivalent Hf(1) atoms. In the second As site, As(2) is bonded to four equivalent Hf(1) and four equivalent Si(1) atoms to form distorted AsHf4Si4 hexagonal bipyramids that share corners with four equivalent As(2)Hf4Si4 hexagonal bipyramids, edges with four equivalent Si(1)Hf4As4 hexagonal bipyramids, and faces with four equivalent As(2)Hf4Si4 hexagonal bipyramids. is represented by the CIF file [CIF]
data_Hf2SiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.641
_cell_length_b   3.641
_cell_length_c   8.166
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   108.256
_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
  Hf  Hf0  1  0.500  0.000  0.734  1.0
  Hf  Hf1  1  0.000  0.500  0.266  1.0
  Si  Si2  1  0.500  0.500  0.000  1.0
  As  As3  1  0.500  0.000  0.386  1.0
  As  As4  1  0.000  0.500  0.614  1.0
  As  As5  1  0.000  0.000  0.000  1.0
[/CIF]
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