The material described by BaAs3 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one As(2) and eight equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one As(1), and one As(2) atom. In the second As site, As(2) is bonded in a distorted tetrahedral geometry to one Ba(1), one As(2), and two equivalent As(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.454
_cell_length_c   6.454
_cell_angle_alpha   74.914
_cell_angle_beta   71.683
_cell_angle_gamma   71.683
_symmetry_Int_Tables_number   1
_cell_volume   226.099
_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  0.338  0.836  0.836  1.0
  Ba  Ba1  1  0.662  0.164  0.164  1.0
  As  As2  1  0.181  0.903  0.376  1.0
  As  As3  1  0.819  0.624  0.097  1.0
  As  As4  1  0.200  0.506  0.506  1.0
  As  As5  1  0.800  0.494  0.494  1.0
  As  As6  1  0.181  0.376  0.903  1.0
  As  As7  1  0.819  0.097  0.624  1.0
[/CIF]
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The material described by BaAs3 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to one As(2) and eight equivalent As(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one As(1), and one As(2) atom. In the second As site, As(2) is bonded in a distorted tetrahedral geometry to one Ba(1), one As(2), and two equivalent As(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.123
_cell_length_b   6.454
_cell_length_c   6.454
_cell_angle_alpha   74.914
_cell_angle_beta   71.683
_cell_angle_gamma   71.683
_symmetry_Int_Tables_number   1
_cell_volume   226.099
_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  0.338  0.836  0.836  1.0
  Ba  Ba1  1  0.662  0.164  0.164  1.0
  As  As2  1  0.181  0.903  0.376  1.0
  As  As3  1  0.819  0.624  0.097  1.0
  As  As4  1  0.200  0.506  0.506  1.0
  As  As5  1  0.800  0.494  0.494  1.0
  As  As6  1  0.181  0.376  0.903  1.0
  As  As7  1  0.819  0.097  0.624  1.0
[/CIF]
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