The crystal structure described by Ta2(MoSi)3 is Khatyrkite-derived structured and crystallizes in the orthorhombic Ibam space group. Ta(1) is bonded in a 15-coordinate geometry to two equivalent Ta(1), two equivalent Mo(2), five equivalent Mo(1), two equivalent Si(1), and four equivalent Si(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to five equivalent Ta(1), two equivalent Si(1), and four equivalent Si(2) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), two equivalent Mo(2), and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), four equivalent Mo(1), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), two equivalent Mo(2), and four equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Ta2(SiMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.041
_cell_length_b   7.373
_cell_length_c   7.373
_cell_angle_alpha   97.271
_cell_angle_beta   109.991
_cell_angle_gamma   70.009
_symmetry_Int_Tables_number   1
_cell_volume   242.026
_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
  Ta  Ta0  1  0.421  0.852  0.695  1.0
  Ta  Ta1  1  0.579  0.148  0.305  1.0
  Ta  Ta2  1  0.921  0.305  0.148  1.0
  Ta  Ta3  1  0.079  0.695  0.852  1.0
  Si  Si4  1  0.250  0.000  0.000  1.0
  Si  Si5  1  0.750  0.000  0.000  1.0
  Si  Si6  1  0.335  0.502  0.171  1.0
  Si  Si7  1  0.665  0.498  0.829  1.0
  Si  Si8  1  0.835  0.829  0.498  1.0
  Si  Si9  1  0.165  0.171  0.502  1.0
  Mo  Mo10  1  0.719  0.705  0.143  1.0
  Mo  Mo11  1  0.281  0.295  0.857  1.0
  Mo  Mo12  1  0.781  0.143  0.705  1.0
  Mo  Mo13  1  0.219  0.857  0.295  1.0
  Mo  Mo14  1  0.250  0.500  0.500  1.0
  Mo  Mo15  1  0.750  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ta2(MoSi)3 is Khatyrkite-derived structured and crystallizes in the orthorhombic Ibam space group. Ta(1) is bonded in a 15-coordinate geometry to two equivalent Ta(1), two equivalent Mo(2), five equivalent Mo(1), two equivalent Si(1), and four equivalent Si(2) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 7-coordinate geometry to five equivalent Ta(1), two equivalent Si(1), and four equivalent Si(2) atoms. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), two equivalent Mo(2), and four equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), four equivalent Mo(1), and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to four equivalent Ta(1), two equivalent Mo(2), and four equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Ta2(SiMo)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.041
_cell_length_b   7.373
_cell_length_c   7.373
_cell_angle_alpha   97.271
_cell_angle_beta   109.991
_cell_angle_gamma   70.009
_symmetry_Int_Tables_number   1
_cell_volume   242.026
_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
  Ta  Ta0  1  0.421  0.852  0.695  1.0
  Ta  Ta1  1  0.579  0.148  0.305  1.0
  Ta  Ta2  1  0.921  0.305  0.148  1.0
  Ta  Ta3  1  0.079  0.695  0.852  1.0
  Si  Si4  1  0.250  0.000  0.000  1.0
  Si  Si5  1  0.750  0.000  0.000  1.0
  Si  Si6  1  0.335  0.502  0.171  1.0
  Si  Si7  1  0.665  0.498  0.829  1.0
  Si  Si8  1  0.835  0.829  0.498  1.0
  Si  Si9  1  0.165  0.171  0.502  1.0
  Mo  Mo10  1  0.719  0.705  0.143  1.0
  Mo  Mo11  1  0.281  0.295  0.857  1.0
  Mo  Mo12  1  0.781  0.143  0.705  1.0
  Mo  Mo13  1  0.219  0.857  0.295  1.0
  Mo  Mo14  1  0.250  0.500  0.500  1.0
  Mo  Mo15  1  0.750  0.500  0.500  1.0
[/CIF]
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