The crystal structure described by Tl(MoTe)3 is Khatyrkite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), one Te(1), one Te(2), and two equivalent Te(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the third Mo site, Mo(3) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), one Te(1), one Te(3), and two equivalent Te(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(2), and one Te(3) atom. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Tl(1) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Tl(1) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Tl(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.612
_cell_length_b   9.771
_cell_length_c   9.680
_cell_angle_alpha   119.442
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.883
_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
  Tl  Tl0  1  0.750  0.664  0.331  1.0
  Tl  Tl1  1  0.250  0.336  0.669  1.0
  Te  Te2  1  0.750  0.648  0.690  1.0
  Te  Te3  1  0.750  0.310  0.953  1.0
  Te  Te4  1  0.750  0.043  0.358  1.0
  Te  Te5  1  0.250  0.352  0.310  1.0
  Te  Te6  1  0.250  0.690  0.047  1.0
  Te  Te7  1  0.250  0.957  0.642  1.0
  Mo  Mo8  1  0.750  0.980  0.832  1.0
  Mo  Mo9  1  0.750  0.165  0.146  1.0
  Mo  Mo10  1  0.750  0.854  0.022  1.0
  Mo  Mo11  1  0.250  0.020  0.168  1.0
  Mo  Mo12  1  0.250  0.835  0.854  1.0
  Mo  Mo13  1  0.250  0.146  0.978  1.0
[/CIF]
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The crystal structure described by Tl(MoTe)3 is Khatyrkite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), three equivalent Mo(3), one Te(1), one Te(2), and two equivalent Te(3) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(3), one Te(2), one Te(3), and two equivalent Te(1) atoms. In the third Mo site, Mo(3) is bonded in a 10-coordinate geometry to three equivalent Mo(1), three equivalent Mo(2), one Te(1), one Te(3), and two equivalent Te(2) atoms. Tl(1) is bonded in a 3-coordinate geometry to one Te(1), one Te(2), and one Te(3) atom. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Tl(1) atom. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Tl(1) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Tl(1) atom. is represented by the CIF card [CIF]
data_Tl(TeMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.612
_cell_length_b   9.771
_cell_length_c   9.680
_cell_angle_alpha   119.442
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.883
_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
  Tl  Tl0  1  0.750  0.664  0.331  1.0
  Tl  Tl1  1  0.250  0.336  0.669  1.0
  Te  Te2  1  0.750  0.648  0.690  1.0
  Te  Te3  1  0.750  0.310  0.953  1.0
  Te  Te4  1  0.750  0.043  0.358  1.0
  Te  Te5  1  0.250  0.352  0.310  1.0
  Te  Te6  1  0.250  0.690  0.047  1.0
  Te  Te7  1  0.250  0.957  0.642  1.0
  Mo  Mo8  1  0.750  0.980  0.832  1.0
  Mo  Mo9  1  0.750  0.165  0.146  1.0
  Mo  Mo10  1  0.750  0.854  0.022  1.0
  Mo  Mo11  1  0.250  0.020  0.168  1.0
  Mo  Mo12  1  0.250  0.835  0.854  1.0
  Mo  Mo13  1  0.250  0.146  0.978  1.0
[/CIF]
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