The structure described by BaZrSe3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded to four equivalent Se(1), four equivalent Se(2), and four equivalent Se(3) atoms to form BaSe12 cuboctahedra that share corners with twelve equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with eight equivalent Zr(1)Se6 octahedra. Zr(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form ZrSe6 octahedra that share corners with six equivalent Zr(1)Se6 octahedra and faces with eight equivalent Ba(1)Se12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the third Se site, Se(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   5.296
_cell_length_c   5.309
_cell_angle_alpha   89.891
_cell_angle_beta   89.914
_cell_angle_gamma   89.961
_symmetry_Int_Tables_number   1
_cell_volume   148.686
_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  0.999  0.998  0.999  1.0
  Zr  Zr1  1  0.477  0.490  0.477  1.0
  Se  Se2  1  0.488  0.999  0.503  1.0
  Se  Se3  1  0.984  0.512  0.519  1.0
  Se  Se4  1  0.493  0.501  0.993  1.0
[/CIF]
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The structure described by BaZrSe3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. Ba(1) is bonded to four equivalent Se(1), four equivalent Se(2), and four equivalent Se(3) atoms to form BaSe12 cuboctahedra that share corners with twelve equivalent Ba(1)Se12 cuboctahedra, faces with six equivalent Ba(1)Se12 cuboctahedra, and faces with eight equivalent Zr(1)Se6 octahedra. Zr(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form ZrSe6 octahedra that share corners with six equivalent Zr(1)Se6 octahedra and faces with eight equivalent Ba(1)Se12 cuboctahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. In the third Se site, Se(3) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Zr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   5.296
_cell_length_c   5.309
_cell_angle_alpha   89.891
_cell_angle_beta   89.914
_cell_angle_gamma   89.961
_symmetry_Int_Tables_number   1
_cell_volume   148.686
_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  0.999  0.998  0.999  1.0
  Zr  Zr1  1  0.477  0.490  0.477  1.0
  Se  Se2  1  0.488  0.999  0.503  1.0
  Se  Se3  1  0.984  0.512  0.519  1.0
  Se  Se4  1  0.493  0.501  0.993  1.0
[/CIF]
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