The material described by Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent Se(1) and four equivalent Se(2) atoms. Zr(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to six equivalent Cs(1) and one Zr(1) atom. In the second Se site, Se(2) is bonded to four equivalent Cs(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SeCs4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2ZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   8.176
_cell_length_c   8.176
_cell_angle_alpha   108.217
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.058
_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
  Cs  Cs0  1  0.250  0.818  0.508  1.0
  Cs  Cs1  1  0.750  0.182  0.492  1.0
  Cs  Cs2  1  0.750  0.492  0.182  1.0
  Cs  Cs3  1  0.250  0.508  0.818  1.0
  Zr  Zr4  1  0.250  0.082  0.082  1.0
  Zr  Zr5  1  0.750  0.918  0.918  1.0
  Se  Se6  1  0.750  0.658  0.658  1.0
  Se  Se7  1  0.250  0.342  0.342  1.0
  Se  Se8  1  0.500  0.136  0.864  1.0
  Se  Se9  1  0.000  0.136  0.864  1.0
  Se  Se10  1  0.500  0.864  0.136  1.0
  Se  Se11  1  0.000  0.864  0.136  1.0
[/CIF]
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The material described by Cs2ZrSe3 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 7-coordinate geometry to three equivalent Se(1) and four equivalent Se(2) atoms. Zr(1) is bonded to one Se(1) and four equivalent Se(2) atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted single-bond geometry to six equivalent Cs(1) and one Zr(1) atom. In the second Se site, Se(2) is bonded to four equivalent Cs(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SeCs4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 34-48°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2ZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.183
_cell_length_b   8.176
_cell_length_c   8.176
_cell_angle_alpha   108.217
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   456.058
_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
  Cs  Cs0  1  0.250  0.818  0.508  1.0
  Cs  Cs1  1  0.750  0.182  0.492  1.0
  Cs  Cs2  1  0.750  0.492  0.182  1.0
  Cs  Cs3  1  0.250  0.508  0.818  1.0
  Zr  Zr4  1  0.250  0.082  0.082  1.0
  Zr  Zr5  1  0.750  0.918  0.918  1.0
  Se  Se6  1  0.750  0.658  0.658  1.0
  Se  Se7  1  0.250  0.342  0.342  1.0
  Se  Se8  1  0.500  0.136  0.864  1.0
  Se  Se9  1  0.000  0.136  0.864  1.0
  Se  Se10  1  0.500  0.864  0.136  1.0
  Se  Se11  1  0.000  0.864  0.136  1.0
[/CIF]
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