The material described by BaZrSe3 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 Zr(1)Se6 octahedra, faces with eight equivalent Ba(1)Se12 cuboctahedra, and faces with six equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 21°. Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with two equivalent Zr(1)Se6 octahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.263
_cell_length_b   7.263
_cell_length_c   6.449
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   294.589
_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  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.173  0.827  0.250  1.0
  Se  Se5  1  0.173  0.345  0.250  1.0
  Se  Se6  1  0.655  0.827  0.250  1.0
  Se  Se7  1  0.827  0.173  0.750  1.0
  Se  Se8  1  0.827  0.655  0.750  1.0
  Se  Se9  1  0.345  0.173  0.750  1.0
[/CIF]
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The material described by BaZrSe3 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 Zr(1)Se6 octahedra, faces with eight equivalent Ba(1)Se12 cuboctahedra, and faces with six equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 21°. Zr(1) is bonded to six equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with two equivalent Zr(1)Se6 octahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_BaZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.263
_cell_length_b   7.263
_cell_length_c   6.449
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   294.589
_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  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Zr  Zr2  1  0.000  0.000  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.173  0.827  0.250  1.0
  Se  Se5  1  0.173  0.345  0.250  1.0
  Se  Se6  1  0.655  0.827  0.250  1.0
  Se  Se7  1  0.827  0.173  0.750  1.0
  Se  Se8  1  0.827  0.655  0.750  1.0
  Se  Se9  1  0.345  0.173  0.750  1.0
[/CIF]
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