The material described by Sr3Sn4Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Sr(1), four equivalent Sr(2), and three equivalent Sn(1) atoms. Bi(1) is bonded to two equivalent Sr(1) and four equivalent Sr(2) atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Sn4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.049
_cell_length_b   9.049
_cell_length_c   9.049
_cell_angle_alpha   120.362
_cell_angle_beta   120.362
_cell_angle_gamma   89.374
_symmetry_Int_Tables_number   1
_cell_volume   520.979
_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
  Sr  Sr0  1  0.250  0.250  0.000  1.0
  Sr  Sr1  1  0.750  0.750  0.000  1.0
  Sr  Sr2  1  0.163  0.663  0.826  1.0
  Sr  Sr3  1  0.837  0.337  0.174  1.0
  Sr  Sr4  1  0.663  0.837  0.500  1.0
  Sr  Sr5  1  0.337  0.163  0.500  1.0
  Sn  Sn6  1  0.837  0.337  0.788  1.0
  Sn  Sn7  1  0.163  0.663  0.212  1.0
  Sn  Sn8  1  0.549  0.049  0.212  1.0
  Sn  Sn9  1  0.337  0.549  0.500  1.0
  Sn  Sn10  1  0.951  0.163  0.500  1.0
  Sn  Sn11  1  0.451  0.951  0.788  1.0
  Sn  Sn12  1  0.663  0.451  0.500  1.0
  Sn  Sn13  1  0.049  0.837  0.500  1.0
  Bi  Bi14  1  0.000  0.000  0.000  1.0
  Bi  Bi15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Sr3Sn4Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 10-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Sr(1), four equivalent Sr(2), and three equivalent Sn(1) atoms. Bi(1) is bonded to two equivalent Sr(1) and four equivalent Sr(2) atoms to form corner-sharing BiSr6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3Sn4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.049
_cell_length_b   9.049
_cell_length_c   9.049
_cell_angle_alpha   120.362
_cell_angle_beta   120.362
_cell_angle_gamma   89.374
_symmetry_Int_Tables_number   1
_cell_volume   520.979
_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
  Sr  Sr0  1  0.250  0.250  0.000  1.0
  Sr  Sr1  1  0.750  0.750  0.000  1.0
  Sr  Sr2  1  0.163  0.663  0.826  1.0
  Sr  Sr3  1  0.837  0.337  0.174  1.0
  Sr  Sr4  1  0.663  0.837  0.500  1.0
  Sr  Sr5  1  0.337  0.163  0.500  1.0
  Sn  Sn6  1  0.837  0.337  0.788  1.0
  Sn  Sn7  1  0.163  0.663  0.212  1.0
  Sn  Sn8  1  0.549  0.049  0.212  1.0
  Sn  Sn9  1  0.337  0.549  0.500  1.0
  Sn  Sn10  1  0.951  0.163  0.500  1.0
  Sn  Sn11  1  0.451  0.951  0.788  1.0
  Sn  Sn12  1  0.663  0.451  0.500  1.0
  Sn  Sn13  1  0.049  0.837  0.500  1.0
  Bi  Bi14  1  0.000  0.000  0.000  1.0
  Bi  Bi15  1  0.500  0.500  0.000  1.0
[/CIF]
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