The compound described by BaVSe3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, corners with six equivalent V(1)Se6 octahedra, faces with eight equivalent Ba(1)Se12 cuboctahedra, and faces with six equivalent V(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 19°. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with two equivalent V(1)Se6 octahedra. Se(1) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.022
_cell_length_b   7.027
_cell_length_c   7.027
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.494
_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  0.750  0.333  0.333  1.0
  Ba  Ba1  1  0.250  0.667  0.667  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.750  0.333  0.833  1.0
  Se  Se5  1  0.250  0.167  0.167  1.0
  Se  Se6  1  0.750  0.833  0.833  1.0
  Se  Se7  1  0.250  0.667  0.167  1.0
  Se  Se8  1  0.250  0.167  0.667  1.0
  Se  Se9  1  0.750  0.833  0.333  1.0
[/CIF]
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The compound described by BaVSe3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent Se(1) atoms to form BaSe12 cuboctahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, corners with six equivalent V(1)Se6 octahedra, faces with eight equivalent Ba(1)Se12 cuboctahedra, and faces with six equivalent V(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 19°. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with two equivalent V(1)Se6 octahedra. Se(1) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaVSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.022
_cell_length_b   7.027
_cell_length_c   7.027
_cell_angle_alpha   60.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.494
_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  0.750  0.333  0.333  1.0
  Ba  Ba1  1  0.250  0.667  0.667  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.750  0.333  0.833  1.0
  Se  Se5  1  0.250  0.167  0.167  1.0
  Se  Se6  1  0.750  0.833  0.833  1.0
  Se  Se7  1  0.250  0.667  0.167  1.0
  Se  Se8  1  0.250  0.167  0.667  1.0
  Se  Se9  1  0.750  0.833  0.333  1.0
[/CIF]
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