The crystal structure described by Cs4Sr(SnSe3)3 crystallizes in the trigonal R3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. Sr(1) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form SrSe6 octahedra that share corners with six equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with two equivalent Sr(1)Se6 octahedra and corners with two equivalent Sn(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-68°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(1), and two equivalent Sn(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Sr(1), and one Sn(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Sr(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Cs4Sr(SnSe3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.279
_cell_length_b   9.279
_cell_length_c   9.279
_cell_angle_alpha   107.940
_cell_angle_beta   107.940
_cell_angle_gamma   107.940
_symmetry_Int_Tables_number   1
_cell_volume   647.430
_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
  Cs  Cs0  1  0.613  0.725  0.186  1.0
  Cs  Cs1  1  0.186  0.613  0.725  1.0
  Cs  Cs2  1  0.725  0.186  0.613  1.0
  Cs  Cs3  1  0.857  0.857  0.857  1.0
  Sr  Sr4  1  0.316  0.316  0.316  1.0
  Sn  Sn5  1  0.204  0.789  0.335  1.0
  Sn  Sn6  1  0.335  0.204  0.789  1.0
  Sn  Sn7  1  0.789  0.335  0.204  1.0
  Se  Se8  1  0.920  0.543  0.090  1.0
  Se  Se9  1  0.090  0.920  0.543  1.0
  Se  Se10  1  0.543  0.090  0.920  1.0
  Se  Se11  1  0.422  0.709  0.482  1.0
  Se  Se12  1  0.482  0.422  0.709  1.0
  Se  Se13  1  0.709  0.482  0.422  1.0
  Se  Se14  1  0.304  0.952  0.183  1.0
  Se  Se15  1  0.183  0.304  0.952  1.0
  Se  Se16  1  0.952  0.183  0.304  1.0
[/CIF]
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The crystal structure described by Cs4Sr(SnSe3)3 crystallizes in the trigonal R3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to three equivalent Se(1), three equivalent Se(2), and three equivalent Se(3) atoms. Sr(1) is bonded to three equivalent Se(2) and three equivalent Se(3) atoms to form SrSe6 octahedra that share corners with six equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to one Se(2), one Se(3), and two equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with two equivalent Sr(1)Se6 octahedra and corners with two equivalent Sn(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-68°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Cs(2), two equivalent Cs(1), and two equivalent Sn(1) atoms. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Sr(1), and one Sn(1) atom. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to one Cs(2), three equivalent Cs(1), one Sr(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Cs4Sr(SnSe3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.279
_cell_length_b   9.279
_cell_length_c   9.279
_cell_angle_alpha   107.940
_cell_angle_beta   107.940
_cell_angle_gamma   107.940
_symmetry_Int_Tables_number   1
_cell_volume   647.430
_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
  Cs  Cs0  1  0.613  0.725  0.186  1.0
  Cs  Cs1  1  0.186  0.613  0.725  1.0
  Cs  Cs2  1  0.725  0.186  0.613  1.0
  Cs  Cs3  1  0.857  0.857  0.857  1.0
  Sr  Sr4  1  0.316  0.316  0.316  1.0
  Sn  Sn5  1  0.204  0.789  0.335  1.0
  Sn  Sn6  1  0.335  0.204  0.789  1.0
  Sn  Sn7  1  0.789  0.335  0.204  1.0
  Se  Se8  1  0.920  0.543  0.090  1.0
  Se  Se9  1  0.090  0.920  0.543  1.0
  Se  Se10  1  0.543  0.090  0.920  1.0
  Se  Se11  1  0.422  0.709  0.482  1.0
  Se  Se12  1  0.482  0.422  0.709  1.0
  Se  Se13  1  0.709  0.482  0.422  1.0
  Se  Se14  1  0.304  0.952  0.183  1.0
  Se  Se15  1  0.183  0.304  0.952  1.0
  Se  Se16  1  0.952  0.183  0.304  1.0
[/CIF]
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