The crystal structure described by Ba2AsSe4O3 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Se(1), three equivalent Se(2), one O(1), and two equivalent O(2) atoms. As(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1) and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Ba(1) and one As(1) atom to form distorted corner-sharing SeBa4As trigonal bipyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one As(1), and one Se(3) atom. In the third Se site, Se(3) is bonded in a single-bond geometry to two equivalent Se(2) and one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Se(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one O(2) atom. is represented by the CIF card [CIF]
data_Ba2AsSe4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.447
_cell_length_b   6.447
_cell_length_c   6.795
_cell_angle_alpha   73.812
_cell_angle_beta   73.812
_cell_angle_gamma   87.247
_symmetry_Int_Tables_number   1
_cell_volume   260.336
_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  0.259  0.785  0.022  1.0
  Ba  Ba1  1  0.785  0.259  0.022  1.0
  As  As2  1  0.697  0.697  0.551  1.0
  Se  Se3  1  0.723  0.723  0.180  1.0
  Se  Se4  1  0.654  0.073  0.578  1.0
  Se  Se5  1  0.073  0.654  0.578  1.0
  Se  Se6  1  0.286  0.286  0.570  1.0
  O  O7  1  0.104  0.104  0.784  1.0
  O  O8  1  0.337  0.186  0.091  1.0
  O  O9  1  0.186  0.337  0.091  1.0
[/CIF]
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The crystal structure described by Ba2AsSe4O3 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 3-coordinate geometry to two equivalent Se(1), three equivalent Se(2), one O(1), and two equivalent O(2) atoms. As(1) is bonded in a distorted trigonal non-coplanar geometry to one Se(1) and two equivalent Se(2) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to four equivalent Ba(1) and one As(1) atom to form distorted corner-sharing SeBa4As trigonal bipyramids. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one As(1), and one Se(3) atom. In the third Se site, Se(3) is bonded in a single-bond geometry to two equivalent Se(2) and one O(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(1) and one Se(3) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one O(2) atom. is represented by the CIF card [CIF]
data_Ba2AsSe4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.447
_cell_length_b   6.447
_cell_length_c   6.795
_cell_angle_alpha   73.812
_cell_angle_beta   73.812
_cell_angle_gamma   87.247
_symmetry_Int_Tables_number   1
_cell_volume   260.336
_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  0.259  0.785  0.022  1.0
  Ba  Ba1  1  0.785  0.259  0.022  1.0
  As  As2  1  0.697  0.697  0.551  1.0
  Se  Se3  1  0.723  0.723  0.180  1.0
  Se  Se4  1  0.654  0.073  0.578  1.0
  Se  Se5  1  0.073  0.654  0.578  1.0
  Se  Se6  1  0.286  0.286  0.570  1.0
  O  O7  1  0.104  0.104  0.784  1.0
  O  O8  1  0.337  0.186  0.091  1.0
  O  O9  1  0.186  0.337  0.091  1.0
[/CIF]
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