The material described by BAsO4 crystallizes in the trigonal P3_121 space group. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one As(1) atom. is represented by the CIF card [CIF]
data_BAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.547
_cell_length_b   4.547
_cell_length_c   10.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   185.564
_cell_formula_units_Z   3
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
  B  B0  1  0.541  0.000  0.333  1.0
  B  B1  1  0.000  0.541  0.667  1.0
  B  B2  1  0.459  0.459  0.000  1.0
  As  As3  1  0.544  0.000  0.833  1.0
  As  As4  1  0.456  0.456  0.500  1.0
  As  As5  1  0.000  0.544  0.167  1.0
  O  O6  1  0.279  0.876  0.705  1.0
  O  O7  1  0.687  0.607  0.111  1.0
  O  O8  1  0.393  0.081  0.445  1.0
  O  O9  1  0.597  0.721  0.371  1.0
  O  O10  1  0.876  0.279  0.295  1.0
  O  O11  1  0.124  0.403  0.038  1.0
  O  O12  1  0.721  0.597  0.629  1.0
  O  O13  1  0.403  0.124  0.962  1.0
  O  O14  1  0.081  0.393  0.555  1.0
  O  O15  1  0.607  0.687  0.889  1.0
  O  O16  1  0.313  0.919  0.222  1.0
  O  O17  1  0.919  0.313  0.778  1.0
[/CIF]
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The material described by BAsO4 crystallizes in the trigonal P3_121 space group. B(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. As(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one B(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one As(1) atom. is represented by the CIF card [CIF]
data_BAsO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.547
_cell_length_b   4.547
_cell_length_c   10.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   185.564
_cell_formula_units_Z   3
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
  B  B0  1  0.541  0.000  0.333  1.0
  B  B1  1  0.000  0.541  0.667  1.0
  B  B2  1  0.459  0.459  0.000  1.0
  As  As3  1  0.544  0.000  0.833  1.0
  As  As4  1  0.456  0.456  0.500  1.0
  As  As5  1  0.000  0.544  0.167  1.0
  O  O6  1  0.279  0.876  0.705  1.0
  O  O7  1  0.687  0.607  0.111  1.0
  O  O8  1  0.393  0.081  0.445  1.0
  O  O9  1  0.597  0.721  0.371  1.0
  O  O10  1  0.876  0.279  0.295  1.0
  O  O11  1  0.124  0.403  0.038  1.0
  O  O12  1  0.721  0.597  0.629  1.0
  O  O13  1  0.403  0.124  0.962  1.0
  O  O14  1  0.081  0.393  0.555  1.0
  O  O15  1  0.607  0.687  0.889  1.0
  O  O16  1  0.313  0.919  0.222  1.0
  O  O17  1  0.919  0.313  0.778  1.0
[/CIF]
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