The material described by ZrSe is Millerite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. In the second Zr site, Zr(2) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of distorted edge and corner-sharing SeZr5 square pyramids. In the second Se site, Se(2) is bonded to two equivalent Zr(2) and three equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing SeZr5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.190
_cell_length_b   6.645
_cell_length_c   6.693
_cell_angle_alpha   81.778
_cell_angle_beta   67.638
_cell_angle_gamma   68.451
_symmetry_Int_Tables_number   1
_cell_volume   198.534
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.919  0.919  0.741  1.0
  Zr  Zr1  1  0.081  0.081  0.259  1.0
  Zr  Zr2  1  0.336  0.240  0.579  1.0
  Zr  Zr3  1  0.664  0.760  0.421  1.0
  Se  Se4  1  0.233  0.662  0.376  1.0
  Se  Se5  1  0.391  0.875  0.840  1.0
  Se  Se6  1  0.609  0.125  0.160  1.0
  Se  Se7  1  0.767  0.338  0.624  1.0
[/CIF]
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The material described by ZrSe is Millerite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. In the second Zr site, Zr(2) is bonded to two equivalent Se(2) and three equivalent Se(1) atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Zr(1) and three equivalent Zr(2) atoms to form a mixture of distorted edge and corner-sharing SeZr5 square pyramids. In the second Se site, Se(2) is bonded to two equivalent Zr(2) and three equivalent Zr(1) atoms to form a mixture of distorted edge and corner-sharing SeZr5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.190
_cell_length_b   6.645
_cell_length_c   6.693
_cell_angle_alpha   81.778
_cell_angle_beta   67.638
_cell_angle_gamma   68.451
_symmetry_Int_Tables_number   1
_cell_volume   198.534
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.919  0.919  0.741  1.0
  Zr  Zr1  1  0.081  0.081  0.259  1.0
  Zr  Zr2  1  0.336  0.240  0.579  1.0
  Zr  Zr3  1  0.664  0.760  0.421  1.0
  Se  Se4  1  0.233  0.662  0.376  1.0
  Se  Se5  1  0.391  0.875  0.840  1.0
  Se  Se6  1  0.609  0.125  0.160  1.0
  Se  Se7  1  0.767  0.338  0.624  1.0
[/CIF]
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