The material described by Zr(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. Zr(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(4), and two equivalent Cl(5) atoms. Se(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Se(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Se(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Se(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted water-like geometry to one Zr(1) and one Se(1) atom. In the fifth Cl site, Cl(5) is bonded in a distorted water-like geometry to one Zr(1) and one Se(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Se(1) atom. is represented by the CIF card [CIF]
data_Zr(SeCl6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.750
_cell_length_b   12.510
_cell_length_c   8.838
_cell_angle_alpha   71.007
_cell_angle_beta   68.092
_cell_angle_gamma   40.977
_symmetry_Int_Tables_number   1
_cell_volume   855.407
_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
  Zr  Zr0  1  0.124  0.124  0.376  1.0
  Zr  Zr1  1  0.874  0.874  0.126  1.0
  Se  Se2  1  0.238  0.674  0.314  1.0
  Se  Se3  1  0.476  0.936  0.576  1.0
  Se  Se4  1  0.936  0.476  0.012  1.0
  Se  Se5  1  0.674  0.238  0.774  1.0
  Cl  Cl6  1  0.002  0.091  0.654  1.0
  Cl  Cl7  1  0.444  0.316  0.899  1.0
  Cl  Cl8  1  0.687  0.718  0.012  1.0
  Cl  Cl9  1  0.757  0.153  0.076  1.0
  Cl  Cl10  1  0.838  0.912  0.849  1.0
  Cl  Cl11  1  0.316  0.444  0.340  1.0
  Cl  Cl12  1  0.582  0.476  0.747  1.0
  Cl  Cl13  1  0.401  0.850  0.412  1.0
  Cl  Cl14  1  0.719  0.687  0.582  1.0
  Cl  Cl15  1  0.996  0.597  0.158  1.0
  Cl  Cl16  1  0.850  0.401  0.338  1.0
  Cl  Cl17  1  0.091  0.002  0.253  1.0
  Cl  Cl18  1  0.153  0.757  0.014  1.0
  Cl  Cl19  1  0.054  0.503  0.774  1.0
  Cl  Cl20  1  0.476  0.582  0.196  1.0
  Cl  Cl21  1  0.912  0.838  0.400  1.0
  Cl  Cl22  1  0.596  0.997  0.248  1.0
  Cl  Cl23  1  0.174  0.236  0.493  1.0
  Cl  Cl24  1  0.910  0.351  0.934  1.0
  Cl  Cl25  1  0.238  0.668  0.563  1.0
  Cl  Cl26  1  0.504  0.054  0.669  1.0
  Cl  Cl27  1  0.236  0.174  0.097  1.0
  Cl  Cl28  1  0.668  0.238  0.531  1.0
  Cl  Cl29  1  0.351  0.910  0.806  1.0
[/CIF]
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The material described by Zr(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. Zr(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(4), and two equivalent Cl(5) atoms. Se(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Zr(1) and one Se(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Se(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Se(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted water-like geometry to one Zr(1) and one Se(1) atom. In the fifth Cl site, Cl(5) is bonded in a distorted water-like geometry to one Zr(1) and one Se(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Se(1) atom. is represented by the CIF card [CIF]
data_Zr(SeCl6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.750
_cell_length_b   12.510
_cell_length_c   8.838
_cell_angle_alpha   71.007
_cell_angle_beta   68.092
_cell_angle_gamma   40.977
_symmetry_Int_Tables_number   1
_cell_volume   855.407
_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
  Zr  Zr0  1  0.124  0.124  0.376  1.0
  Zr  Zr1  1  0.874  0.874  0.126  1.0
  Se  Se2  1  0.238  0.674  0.314  1.0
  Se  Se3  1  0.476  0.936  0.576  1.0
  Se  Se4  1  0.936  0.476  0.012  1.0
  Se  Se5  1  0.674  0.238  0.774  1.0
  Cl  Cl6  1  0.002  0.091  0.654  1.0
  Cl  Cl7  1  0.444  0.316  0.899  1.0
  Cl  Cl8  1  0.687  0.718  0.012  1.0
  Cl  Cl9  1  0.757  0.153  0.076  1.0
  Cl  Cl10  1  0.838  0.912  0.849  1.0
  Cl  Cl11  1  0.316  0.444  0.340  1.0
  Cl  Cl12  1  0.582  0.476  0.747  1.0
  Cl  Cl13  1  0.401  0.850  0.412  1.0
  Cl  Cl14  1  0.719  0.687  0.582  1.0
  Cl  Cl15  1  0.996  0.597  0.158  1.0
  Cl  Cl16  1  0.850  0.401  0.338  1.0
  Cl  Cl17  1  0.091  0.002  0.253  1.0
  Cl  Cl18  1  0.153  0.757  0.014  1.0
  Cl  Cl19  1  0.054  0.503  0.774  1.0
  Cl  Cl20  1  0.476  0.582  0.196  1.0
  Cl  Cl21  1  0.912  0.838  0.400  1.0
  Cl  Cl22  1  0.596  0.997  0.248  1.0
  Cl  Cl23  1  0.174  0.236  0.493  1.0
  Cl  Cl24  1  0.910  0.351  0.934  1.0
  Cl  Cl25  1  0.238  0.668  0.563  1.0
  Cl  Cl26  1  0.504  0.054  0.669  1.0
  Cl  Cl27  1  0.236  0.174  0.097  1.0
  Cl  Cl28  1  0.668  0.238  0.531  1.0
  Cl  Cl29  1  0.351  0.910  0.806  1.0
[/CIF]
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