The crystal structure described by BaThTe4 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent Te(2), three equivalent Te(3), and four equivalent Te(1) atoms. Th(1) is bonded in a 8-coordinate geometry to two equivalent Te(2), two equivalent Te(3), and four equivalent Te(1) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Th(1), and two equivalent Te(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Th(1), and one Te(2) atom. In the third Te site, Te(3) is bonded to three equivalent Ba(1) and two equivalent Th(1) atoms to form a mixture of corner and edge-sharing TeBa3Th2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaThTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.803
_cell_length_b   8.803
_cell_length_c   10.560
_cell_angle_alpha   54.095
_cell_angle_beta   54.095
_cell_angle_gamma   43.424
_symmetry_Int_Tables_number   1
_cell_volume   436.300
_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  0.901  0.901  0.304  1.0
  Ba  Ba1  1  0.099  0.099  0.696  1.0
  Th  Th2  1  0.642  0.642  0.219  1.0
  Th  Th3  1  0.358  0.358  0.781  1.0
  Te  Te4  1  0.107  0.607  0.045  1.0
  Te  Te5  1  0.393  0.893  0.955  1.0
  Te  Te6  1  0.893  0.393  0.955  1.0
  Te  Te7  1  0.607  0.107  0.045  1.0
  Te  Te8  1  0.100  0.100  0.348  1.0
  Te  Te9  1  0.900  0.900  0.652  1.0
  Te  Te10  1  0.611  0.611  0.553  1.0
  Te  Te11  1  0.389  0.389  0.447  1.0
[/CIF]
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The crystal structure described by BaThTe4 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent Te(2), three equivalent Te(3), and four equivalent Te(1) atoms. Th(1) is bonded in a 8-coordinate geometry to two equivalent Te(2), two equivalent Te(3), and four equivalent Te(1) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Th(1), and two equivalent Te(1) atoms. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Th(1), and one Te(2) atom. In the third Te site, Te(3) is bonded to three equivalent Ba(1) and two equivalent Th(1) atoms to form a mixture of corner and edge-sharing TeBa3Th2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaThTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.803
_cell_length_b   8.803
_cell_length_c   10.560
_cell_angle_alpha   54.095
_cell_angle_beta   54.095
_cell_angle_gamma   43.424
_symmetry_Int_Tables_number   1
_cell_volume   436.300
_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  0.901  0.901  0.304  1.0
  Ba  Ba1  1  0.099  0.099  0.696  1.0
  Th  Th2  1  0.642  0.642  0.219  1.0
  Th  Th3  1  0.358  0.358  0.781  1.0
  Te  Te4  1  0.107  0.607  0.045  1.0
  Te  Te5  1  0.393  0.893  0.955  1.0
  Te  Te6  1  0.893  0.393  0.955  1.0
  Te  Te7  1  0.607  0.107  0.045  1.0
  Te  Te8  1  0.100  0.100  0.348  1.0
  Te  Te9  1  0.900  0.900  0.652  1.0
  Te  Te10  1  0.611  0.611  0.553  1.0
  Te  Te11  1  0.389  0.389  0.447  1.0
[/CIF]
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