The crystal structure described by SrZrSe3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one Se(1), three equivalent Se(2), and four equivalent Se(3) atoms. Zr(1) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form edge-sharing ZrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted SeSr3Zr2 trigonal bipyramids that share corners with six equivalent Se(3)Sr4Zr square pyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent Sr(1) and one Zr(1) atom to form distorted SeSr4Zr square pyramids that share corners with four equivalent Se(3)Sr4Zr square pyramids, corners with six equivalent Se(2)Sr3Zr2 trigonal bipyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids. is represented by the CIF card [CIF]
data_SrZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   9.063
_cell_length_c   14.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   530.376
_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
  Sr  Sr0  1  0.750  0.060  0.822  1.0
  Sr  Sr1  1  0.250  0.940  0.178  1.0
  Sr  Sr2  1  0.750  0.560  0.678  1.0
  Sr  Sr3  1  0.250  0.440  0.322  1.0
  Zr  Zr4  1  0.750  0.330  0.057  1.0
  Zr  Zr5  1  0.250  0.670  0.943  1.0
  Zr  Zr6  1  0.750  0.830  0.443  1.0
  Zr  Zr7  1  0.250  0.170  0.557  1.0
  Se  Se8  1  0.750  0.481  0.892  1.0
  Se  Se9  1  0.250  0.519  0.108  1.0
  Se  Se10  1  0.750  0.981  0.608  1.0
  Se  Se11  1  0.250  0.019  0.392  1.0
  Se  Se12  1  0.750  0.339  0.487  1.0
  Se  Se13  1  0.250  0.661  0.513  1.0
  Se  Se14  1  0.750  0.839  0.013  1.0
  Se  Se15  1  0.250  0.161  0.987  1.0
  Se  Se16  1  0.750  0.210  0.219  1.0
  Se  Se17  1  0.250  0.790  0.781  1.0
  Se  Se18  1  0.750  0.710  0.281  1.0
  Se  Se19  1  0.250  0.290  0.719  1.0
[/CIF]
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The crystal structure described by SrZrSe3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 8-coordinate geometry to one Se(1), three equivalent Se(2), and four equivalent Se(3) atoms. Zr(1) is bonded to one Se(3), two equivalent Se(2), and three equivalent Se(1) atoms to form edge-sharing ZrSe6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Sr(1) and three equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded to three equivalent Sr(1) and two equivalent Zr(1) atoms to form distorted SeSr3Zr2 trigonal bipyramids that share corners with six equivalent Se(3)Sr4Zr square pyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent Sr(1) and one Zr(1) atom to form distorted SeSr4Zr square pyramids that share corners with four equivalent Se(3)Sr4Zr square pyramids, corners with six equivalent Se(2)Sr3Zr2 trigonal bipyramids, edges with four equivalent Se(3)Sr4Zr square pyramids, and edges with four equivalent Se(2)Sr3Zr2 trigonal bipyramids. is represented by the CIF card [CIF]
data_SrZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.993
_cell_length_b   9.063
_cell_length_c   14.656
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   530.376
_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
  Sr  Sr0  1  0.750  0.060  0.822  1.0
  Sr  Sr1  1  0.250  0.940  0.178  1.0
  Sr  Sr2  1  0.750  0.560  0.678  1.0
  Sr  Sr3  1  0.250  0.440  0.322  1.0
  Zr  Zr4  1  0.750  0.330  0.057  1.0
  Zr  Zr5  1  0.250  0.670  0.943  1.0
  Zr  Zr6  1  0.750  0.830  0.443  1.0
  Zr  Zr7  1  0.250  0.170  0.557  1.0
  Se  Se8  1  0.750  0.481  0.892  1.0
  Se  Se9  1  0.250  0.519  0.108  1.0
  Se  Se10  1  0.750  0.981  0.608  1.0
  Se  Se11  1  0.250  0.019  0.392  1.0
  Se  Se12  1  0.750  0.339  0.487  1.0
  Se  Se13  1  0.250  0.661  0.513  1.0
  Se  Se14  1  0.750  0.839  0.013  1.0
  Se  Se15  1  0.250  0.161  0.987  1.0
  Se  Se16  1  0.750  0.210  0.219  1.0
  Se  Se17  1  0.250  0.790  0.781  1.0
  Se  Se18  1  0.750  0.710  0.281  1.0
  Se  Se19  1  0.250  0.290  0.719  1.0
[/CIF]
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