The structure described by Ba2SiTe4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Te(2), three equivalent Te(3), and four equivalent Te(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Te(3), three equivalent Te(2), and four equivalent Te(1) atoms. Si(1) is bonded in a tetrahedral geometry to one Te(2), one Te(3), and two equivalent Te(1) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Si(1) atom to form a mixture of corner, edge, and face-sharing TeBa4Si square pyramids. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Si(1) atom. In the third Te site, Te(3) is bonded to one Ba(2), three equivalent Ba(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing TeBa4Si trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2SiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.610
_cell_length_b   7.705
_cell_length_c   9.719
_cell_angle_alpha   90.000
_cell_angle_beta   108.644
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.935
_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
  Ba  Ba0  1  0.276  0.250  0.074  1.0
  Ba  Ba1  1  0.724  0.750  0.926  1.0
  Ba  Ba2  1  0.220  0.250  0.551  1.0
  Ba  Ba3  1  0.780  0.750  0.449  1.0
  Si  Si4  1  0.791  0.250  0.708  1.0
  Si  Si5  1  0.209  0.750  0.292  1.0
  Te  Te6  1  0.006  0.995  0.769  1.0
  Te  Te7  1  0.994  0.495  0.231  1.0
  Te  Te8  1  0.374  0.750  0.562  1.0
  Te  Te9  1  0.626  0.250  0.438  1.0
  Te  Te10  1  0.406  0.750  0.127  1.0
  Te  Te11  1  0.594  0.250  0.873  1.0
  Te  Te12  1  0.006  0.505  0.769  1.0
  Te  Te13  1  0.994  0.005  0.231  1.0
[/CIF]
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The structure described by Ba2SiTe4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one Te(2), three equivalent Te(3), and four equivalent Te(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Te(3), three equivalent Te(2), and four equivalent Te(1) atoms. Si(1) is bonded in a tetrahedral geometry to one Te(2), one Te(3), and two equivalent Te(1) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Si(1) atom to form a mixture of corner, edge, and face-sharing TeBa4Si square pyramids. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), and one Si(1) atom. In the third Te site, Te(3) is bonded to one Ba(2), three equivalent Ba(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing TeBa4Si trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba2SiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.610
_cell_length_b   7.705
_cell_length_c   9.719
_cell_angle_alpha   90.000
_cell_angle_beta   108.644
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.935
_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
  Ba  Ba0  1  0.276  0.250  0.074  1.0
  Ba  Ba1  1  0.724  0.750  0.926  1.0
  Ba  Ba2  1  0.220  0.250  0.551  1.0
  Ba  Ba3  1  0.780  0.750  0.449  1.0
  Si  Si4  1  0.791  0.250  0.708  1.0
  Si  Si5  1  0.209  0.750  0.292  1.0
  Te  Te6  1  0.006  0.995  0.769  1.0
  Te  Te7  1  0.994  0.495  0.231  1.0
  Te  Te8  1  0.374  0.750  0.562  1.0
  Te  Te9  1  0.626  0.250  0.438  1.0
  Te  Te10  1  0.406  0.750  0.127  1.0
  Te  Te11  1  0.594  0.250  0.873  1.0
  Te  Te12  1  0.006  0.505  0.769  1.0
  Te  Te13  1  0.994  0.005  0.231  1.0
[/CIF]
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