The material described by Ba3(AsO4)2 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1) and nine equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(2) atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1) and three equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ba(2)O6 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Ba3(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.886
_cell_length_b   7.886
_cell_length_c   7.886
_cell_angle_alpha   43.181
_cell_angle_beta   43.181
_cell_angle_gamma   43.181
_symmetry_Int_Tables_number   1
_cell_volume   208.257
_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
  Ba  Ba0  1  0.794  0.794  0.794  1.0
  Ba  Ba1  1  0.206  0.206  0.206  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.593  0.593  0.593  1.0
  As  As4  1  0.407  0.407  0.407  1.0
  O  O5  1  0.672  0.672  0.672  1.0
  O  O6  1  0.328  0.328  0.328  1.0
  O  O7  1  0.726  0.726  0.246  1.0
  O  O8  1  0.726  0.246  0.726  1.0
  O  O9  1  0.246  0.726  0.726  1.0
  O  O10  1  0.274  0.754  0.274  1.0
  O  O11  1  0.274  0.274  0.754  1.0
  O  O12  1  0.754  0.274  0.274  1.0
[/CIF]
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The material described by Ba3(AsO4)2 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1) and nine equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(2) atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1) and three equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ba(2)O6 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), three equivalent Ba(1), and one As(1) atom. is represented by the CIF card [CIF]
data_Ba3(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.886
_cell_length_b   7.886
_cell_length_c   7.886
_cell_angle_alpha   43.181
_cell_angle_beta   43.181
_cell_angle_gamma   43.181
_symmetry_Int_Tables_number   1
_cell_volume   208.257
_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
  Ba  Ba0  1  0.794  0.794  0.794  1.0
  Ba  Ba1  1  0.206  0.206  0.206  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  As  As3  1  0.593  0.593  0.593  1.0
  As  As4  1  0.407  0.407  0.407  1.0
  O  O5  1  0.672  0.672  0.672  1.0
  O  O6  1  0.328  0.328  0.328  1.0
  O  O7  1  0.726  0.726  0.246  1.0
  O  O8  1  0.726  0.246  0.726  1.0
  O  O9  1  0.246  0.726  0.726  1.0
  O  O10  1  0.274  0.754  0.274  1.0
  O  O11  1  0.274  0.274  0.754  1.0
  O  O12  1  0.754  0.274  0.274  1.0
[/CIF]
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