The material structure described by Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted T-shaped geometry to three equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent As(1) atoms to form a mixture of distorted corner, edge, and face-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1) and four equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_Ba5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.548
_cell_length_b   9.548
_cell_length_c   7.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   612.100
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.000  0.257  0.750  1.0
  Ba  Ba1  1  1.000  0.743  0.250  1.0
  Ba  Ba2  1  0.257  0.257  0.250  1.0
  Ba  Ba3  1  0.257  0.000  0.750  1.0
  Ba  Ba4  1  0.743  0.743  0.750  1.0
  Ba  Ba5  1  0.743  1.000  0.250  1.0
  Ba  Ba6  1  0.333  0.667  0.500  1.0
  Ba  Ba7  1  0.667  0.333  0.000  1.0
  Ba  Ba8  1  0.667  0.333  0.500  1.0
  Ba  Ba9  1  0.333  0.667  0.000  1.0
  As  As10  1  0.608  0.000  0.750  1.0
  As  As11  1  0.608  0.608  0.250  1.0
  As  As12  1  1.000  0.392  0.250  1.0
  As  As13  1  0.000  0.608  0.750  1.0
  As  As14  1  0.392  0.392  0.750  1.0
  As  As15  1  0.392  1.000  0.250  1.0
[/CIF]
.
The material structure described by Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted T-shaped geometry to three equivalent As(1) atoms. In the second Ba site, Ba(2) is bonded to six equivalent As(1) atoms to form a mixture of distorted corner, edge, and face-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. As(1) is bonded in a 7-coordinate geometry to three equivalent Ba(1) and four equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_Ba5As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.548
_cell_length_b   9.548
_cell_length_c   7.753
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   612.100
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.000  0.257  0.750  1.0
  Ba  Ba1  1  1.000  0.743  0.250  1.0
  Ba  Ba2  1  0.257  0.257  0.250  1.0
  Ba  Ba3  1  0.257  0.000  0.750  1.0
  Ba  Ba4  1  0.743  0.743  0.750  1.0
  Ba  Ba5  1  0.743  1.000  0.250  1.0
  Ba  Ba6  1  0.333  0.667  0.500  1.0
  Ba  Ba7  1  0.667  0.333  0.000  1.0
  Ba  Ba8  1  0.667  0.333  0.500  1.0
  Ba  Ba9  1  0.333  0.667  0.000  1.0
  As  As10  1  0.608  0.000  0.750  1.0
  As  As11  1  0.608  0.608  0.250  1.0
  As  As12  1  1.000  0.392  0.250  1.0
  As  As13  1  0.000  0.608  0.750  1.0
  As  As14  1  0.392  0.392  0.750  1.0
  As  As15  1  0.392  1.000  0.250  1.0
[/CIF]
.