The crystal structure described by Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded to four equivalent Se(2) and eight equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with four equivalent Ba(1)Se12 cuboctahedra, corners with four equivalent B(1)Se4 tetrahedra, edges with four equivalent Ba(1)Se12 cuboctahedra, and edges with six equivalent B(1)Se4 tetrahedra. B(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form BSe4 tetrahedra that share corners with two equivalent Ba(1)Se12 cuboctahedra, edges with three equivalent Ba(1)Se12 cuboctahedra, and  an edgeedge with one B(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second Se site, Se(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(BSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.883
_cell_length_b   6.883
_cell_length_c   10.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.429
_symmetry_Int_Tables_number   1
_cell_volume   462.898
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.614  0.386  0.000  1.0
  B  B3  1  0.386  0.614  0.000  1.0
  B  B4  1  0.886  0.114  0.500  1.0
  B  B5  1  0.114  0.886  0.500  1.0
  Se  Se6  1  0.893  0.476  0.092  1.0
  Se  Se7  1  0.401  0.401  0.137  1.0
  Se  Se8  1  0.524  0.107  0.908  1.0
  Se  Se9  1  0.976  0.393  0.408  1.0
  Se  Se10  1  0.024  0.607  0.592  1.0
  Se  Se11  1  0.476  0.893  0.092  1.0
  Se  Se12  1  0.607  0.024  0.592  1.0
  Se  Se13  1  0.107  0.524  0.908  1.0
  Se  Se14  1  0.099  0.099  0.637  1.0
  Se  Se15  1  0.599  0.599  0.863  1.0
  Se  Se16  1  0.901  0.901  0.363  1.0
  Se  Se17  1  0.393  0.976  0.408  1.0
[/CIF]
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The crystal structure described by Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. Ba(1) is bonded to four equivalent Se(2) and eight equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with four equivalent Ba(1)Se12 cuboctahedra, corners with four equivalent B(1)Se4 tetrahedra, edges with four equivalent Ba(1)Se12 cuboctahedra, and edges with six equivalent B(1)Se4 tetrahedra. B(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form BSe4 tetrahedra that share corners with two equivalent Ba(1)Se12 cuboctahedra, edges with three equivalent Ba(1)Se12 cuboctahedra, and  an edgeedge with one B(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second Se site, Se(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(BSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.883
_cell_length_b   6.883
_cell_length_c   10.496
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.429
_symmetry_Int_Tables_number   1
_cell_volume   462.898
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  B  B2  1  0.614  0.386  0.000  1.0
  B  B3  1  0.386  0.614  0.000  1.0
  B  B4  1  0.886  0.114  0.500  1.0
  B  B5  1  0.114  0.886  0.500  1.0
  Se  Se6  1  0.893  0.476  0.092  1.0
  Se  Se7  1  0.401  0.401  0.137  1.0
  Se  Se8  1  0.524  0.107  0.908  1.0
  Se  Se9  1  0.976  0.393  0.408  1.0
  Se  Se10  1  0.024  0.607  0.592  1.0
  Se  Se11  1  0.476  0.893  0.092  1.0
  Se  Se12  1  0.607  0.024  0.592  1.0
  Se  Se13  1  0.107  0.524  0.908  1.0
  Se  Se14  1  0.099  0.099  0.637  1.0
  Se  Se15  1  0.599  0.599  0.863  1.0
  Se  Se16  1  0.901  0.901  0.363  1.0
  Se  Se17  1  0.393  0.976  0.408  1.0
[/CIF]
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