The compound described by Ba2SnTe5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to one Te(1), four equivalent Te(2), and four equivalent Te(3) atoms. Sn(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form corner-sharing SnTe4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. In the second Te site, Te(2) is bonded to four equivalent Ba(1) and one Sn(1) atom to form distorted TeBa4Sn trigonal bipyramids that share corners with five equivalent Te(2)Ba4Sn trigonal bipyramids, corners with eight equivalent Te(3)Ba4Te trigonal bipyramids, edges with four equivalent Te(2)Ba4Sn trigonal bipyramids, and edges with four equivalent Te(3)Ba4Te trigonal bipyramids. In the third Te site, Te(3) is bonded to four equivalent Ba(1) and one Te(3) atom to form distorted TeBa4Te trigonal bipyramids that share corners with eight equivalent Te(2)Ba4Sn trigonal bipyramids, edges with four equivalent Te(2)Ba4Sn trigonal bipyramids, and edges with six equivalent Te(3)Ba4Te trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SnTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.971
_cell_length_b   7.073
_cell_length_c   24.618
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1213.832
_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
  Ba  Ba0  1  0.994  0.990  0.901  1.0
  Ba  Ba1  1  0.994  0.990  0.599  1.0
  Ba  Ba2  1  0.006  0.010  0.401  1.0
  Ba  Ba3  1  0.494  0.510  0.901  1.0
  Ba  Ba4  1  0.494  0.510  0.599  1.0
  Ba  Ba5  1  0.506  0.490  0.401  1.0
  Ba  Ba6  1  0.506  0.490  0.099  1.0
  Ba  Ba7  1  0.006  0.010  0.099  1.0
  Sn  Sn8  1  0.899  0.413  0.250  1.0
  Sn  Sn9  1  0.601  0.913  0.750  1.0
  Sn  Sn10  1  0.399  0.087  0.250  1.0
  Sn  Sn11  1  0.101  0.587  0.750  1.0
  Te  Te12  1  0.505  0.525  0.750  1.0
  Te  Te13  1  0.995  0.025  0.250  1.0
  Te  Te14  1  0.993  0.483  0.853  1.0
  Te  Te15  1  0.358  0.141  0.997  1.0
  Te  Te16  1  0.493  0.017  0.647  1.0
  Te  Te17  1  0.858  0.359  0.997  1.0
  Te  Te18  1  0.007  0.517  0.353  1.0
  Te  Te19  1  0.005  0.975  0.750  1.0
  Te  Te20  1  0.493  0.017  0.853  1.0
  Te  Te21  1  0.642  0.859  0.003  1.0
  Te  Te22  1  0.142  0.641  0.497  1.0
  Te  Te23  1  0.507  0.983  0.147  1.0
  Te  Te24  1  0.642  0.859  0.497  1.0
  Te  Te25  1  0.007  0.517  0.147  1.0
  Te  Te26  1  0.358  0.141  0.503  1.0
  Te  Te27  1  0.495  0.475  0.250  1.0
  Te  Te28  1  0.507  0.983  0.353  1.0
  Te  Te29  1  0.858  0.359  0.503  1.0
  Te  Te30  1  0.993  0.483  0.647  1.0
  Te  Te31  1  0.142  0.641  0.003  1.0
[/CIF]
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The compound described by Ba2SnTe5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to one Te(1), four equivalent Te(2), and four equivalent Te(3) atoms. Sn(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form corner-sharing SnTe4 tetrahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Sn(1) atoms. In the second Te site, Te(2) is bonded to four equivalent Ba(1) and one Sn(1) atom to form distorted TeBa4Sn trigonal bipyramids that share corners with five equivalent Te(2)Ba4Sn trigonal bipyramids, corners with eight equivalent Te(3)Ba4Te trigonal bipyramids, edges with four equivalent Te(2)Ba4Sn trigonal bipyramids, and edges with four equivalent Te(3)Ba4Te trigonal bipyramids. In the third Te site, Te(3) is bonded to four equivalent Ba(1) and one Te(3) atom to form distorted TeBa4Te trigonal bipyramids that share corners with eight equivalent Te(2)Ba4Sn trigonal bipyramids, edges with four equivalent Te(2)Ba4Sn trigonal bipyramids, and edges with six equivalent Te(3)Ba4Te trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2SnTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.971
_cell_length_b   7.073
_cell_length_c   24.618
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1213.832
_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
  Ba  Ba0  1  0.994  0.990  0.901  1.0
  Ba  Ba1  1  0.994  0.990  0.599  1.0
  Ba  Ba2  1  0.006  0.010  0.401  1.0
  Ba  Ba3  1  0.494  0.510  0.901  1.0
  Ba  Ba4  1  0.494  0.510  0.599  1.0
  Ba  Ba5  1  0.506  0.490  0.401  1.0
  Ba  Ba6  1  0.506  0.490  0.099  1.0
  Ba  Ba7  1  0.006  0.010  0.099  1.0
  Sn  Sn8  1  0.899  0.413  0.250  1.0
  Sn  Sn9  1  0.601  0.913  0.750  1.0
  Sn  Sn10  1  0.399  0.087  0.250  1.0
  Sn  Sn11  1  0.101  0.587  0.750  1.0
  Te  Te12  1  0.505  0.525  0.750  1.0
  Te  Te13  1  0.995  0.025  0.250  1.0
  Te  Te14  1  0.993  0.483  0.853  1.0
  Te  Te15  1  0.358  0.141  0.997  1.0
  Te  Te16  1  0.493  0.017  0.647  1.0
  Te  Te17  1  0.858  0.359  0.997  1.0
  Te  Te18  1  0.007  0.517  0.353  1.0
  Te  Te19  1  0.005  0.975  0.750  1.0
  Te  Te20  1  0.493  0.017  0.853  1.0
  Te  Te21  1  0.642  0.859  0.003  1.0
  Te  Te22  1  0.142  0.641  0.497  1.0
  Te  Te23  1  0.507  0.983  0.147  1.0
  Te  Te24  1  0.642  0.859  0.497  1.0
  Te  Te25  1  0.007  0.517  0.147  1.0
  Te  Te26  1  0.358  0.141  0.503  1.0
  Te  Te27  1  0.495  0.475  0.250  1.0
  Te  Te28  1  0.507  0.983  0.353  1.0
  Te  Te29  1  0.858  0.359  0.503  1.0
  Te  Te30  1  0.993  0.483  0.647  1.0
  Te  Te31  1  0.142  0.641  0.003  1.0
[/CIF]
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