The material structure described by TaVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), and six equivalent Si(1) atoms. In the second Ta site, Ta(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), and six equivalent Si(2) atoms. In the third Ta site, Ta(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(5), and six equivalent Si(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(6), and six equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and six equivalent Si(5) atoms. In the third V site, V(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and six equivalent Si(6) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Ta(3), three equivalent Ta(1), one V(3), one Si(3), one Si(6), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to three equivalent Ta(2), one V(1), one V(2), one Si(4), one Si(5), and three equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Ta(1), three equivalent Ta(3), one V(2), one Si(1), one Si(5), and three equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Ta(2), one V(3), three equivalent V(1), one Si(2), one Si(6), and three equivalent Si(4) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to one Ta(2), one Ta(3), three equivalent V(2), one Si(2), one Si(3), and three equivalent Si(5) atoms. In the sixth Si site, Si(6) is bonded in a 10-coordinate geometry to one Ta(1), one V(1), three equivalent V(3), one Si(1), one Si(4), and three equivalent Si(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaVSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.005
_cell_length_b   4.682
_cell_length_c   4.704
_cell_angle_alpha   60.397
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.055
_cell_formula_units_Z   3
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  0.083  0.500  0.500  1.0
  Ta  Ta1  1  0.585  0.500  0.500  1.0
  Ta  Ta2  1  0.249  0.000  0.500  1.0
  V  V3  1  0.749  0.000  0.500  1.0
  V  V4  1  0.418  0.500  0.000  1.0
  V  V5  1  0.916  0.500  0.000  1.0
  Si  Si6  1  0.079  0.834  0.845  1.0
  Si  Si7  1  0.585  0.837  0.838  1.0
  Si  Si8  1  0.253  0.323  0.844  1.0
  Si  Si9  1  0.753  0.321  0.847  1.0
  Si  Si10  1  0.418  0.842  0.316  1.0
  Si  Si11  1  0.912  0.845  0.323  1.0
  Si  Si12  1  0.079  0.166  0.155  1.0
  Si  Si13  1  0.585  0.163  0.162  1.0
  Si  Si14  1  0.253  0.677  0.156  1.0
  Si  Si15  1  0.753  0.679  0.153  1.0
  Si  Si16  1  0.418  0.158  0.684  1.0
  Si  Si17  1  0.912  0.155  0.677  1.0
[/CIF]
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The material structure described by TaVSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 10-coordinate geometry to two equivalent Si(3), two equivalent Si(6), and six equivalent Si(1) atoms. In the second Ta site, Ta(2) is bonded in a 10-coordinate geometry to two equivalent Si(4), two equivalent Si(5), and six equivalent Si(2) atoms. In the third Ta site, Ta(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(5), and six equivalent Si(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(6), and six equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and six equivalent Si(5) atoms. In the third V site, V(3) is bonded in a 10-coordinate geometry to two equivalent Si(1), two equivalent Si(4), and six equivalent Si(6) atoms. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded in a 10-coordinate geometry to one Ta(3), three equivalent Ta(1), one V(3), one Si(3), one Si(6), and three equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to three equivalent Ta(2), one V(1), one V(2), one Si(4), one Si(5), and three equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to one Ta(1), three equivalent Ta(3), one V(2), one Si(1), one Si(5), and three equivalent Si(3) atoms. In the fourth Si site, Si(4) is bonded in a 10-coordinate geometry to one Ta(2), one V(3), three equivalent V(1), one Si(2), one Si(6), and three equivalent Si(4) atoms. In the fifth Si site, Si(5) is bonded in a 10-coordinate geometry to one Ta(2), one Ta(3), three equivalent V(2), one Si(2), one Si(3), and three equivalent Si(5) atoms. In the sixth Si site, Si(6) is bonded in a 10-coordinate geometry to one Ta(1), one V(1), three equivalent V(3), one Si(1), one Si(4), and three equivalent Si(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaVSi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.005
_cell_length_b   4.682
_cell_length_c   4.704
_cell_angle_alpha   60.397
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.055
_cell_formula_units_Z   3
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  0.083  0.500  0.500  1.0
  Ta  Ta1  1  0.585  0.500  0.500  1.0
  Ta  Ta2  1  0.249  0.000  0.500  1.0
  V  V3  1  0.749  0.000  0.500  1.0
  V  V4  1  0.418  0.500  0.000  1.0
  V  V5  1  0.916  0.500  0.000  1.0
  Si  Si6  1  0.079  0.834  0.845  1.0
  Si  Si7  1  0.585  0.837  0.838  1.0
  Si  Si8  1  0.253  0.323  0.844  1.0
  Si  Si9  1  0.753  0.321  0.847  1.0
  Si  Si10  1  0.418  0.842  0.316  1.0
  Si  Si11  1  0.912  0.845  0.323  1.0
  Si  Si12  1  0.079  0.166  0.155  1.0
  Si  Si13  1  0.585  0.163  0.162  1.0
  Si  Si14  1  0.253  0.677  0.156  1.0
  Si  Si15  1  0.753  0.679  0.153  1.0
  Si  Si16  1  0.418  0.158  0.684  1.0
  Si  Si17  1  0.912  0.155  0.677  1.0
[/CIF]
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