The structure described by ZrTaSi crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ta(1), two equivalent Ta(3), four equivalent Ta(2), two equivalent Si(2), and three equivalent Si(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Si(1); and four equivalent Si(2) atoms to form distorted TaZr6Si6 cuboctahedra that share corners with two equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Ta(1)Zr6Si6 cuboctahedra, corners with four equivalent Si(1)Zr6Ta4Si2 cuboctahedra, corners with eight equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, edges with two equivalent Ta(1)Zr6Si6 cuboctahedra, edges with four equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, faces with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra. In the second Ta site, Ta(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Ta(2); two equivalent Ta(3); and two equivalent Si(1) atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent Ta(1)Zr6Si6 cuboctahedra, corners with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Zr6Ta4Si2 cuboctahedra, edges with two equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, faces with two equivalent Ta(1)Zr6Si6 cuboctahedra, faces with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, faces with four equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra. In the third Ta site, Ta(3) is bonded to two Zr(1,1); four equivalent Zr(2); four equivalent Ta(2); and two equivalent Si(1) atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Zr6Si6 cuboctahedra, corners with four equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Zr6Ta4Si2 cuboctahedra, edges with two equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, edges with four equivalent Ta(1)Zr6Si6 cuboctahedra, faces with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra, and faces with eight equivalent Ta(2)Zr6Ta4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Zr(1,1); three Zr(2,2); one Ta(1); one Ta(3); two equivalent Ta(2); and two equivalent Si(2) atoms to form distorted SiZr6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Zr6Si6 cuboctahedra, corners with two equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, edges with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra, faces with two equivalent Si(1)Zr6Ta4Si2 cuboctahedra, faces with three equivalent Ta(1)Zr6Si6 cuboctahedra, faces with three equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, and faces with six equivalent Ta(2)Zr6Ta4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1,1); two equivalent Ta(1); two equivalent Si(1); and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   8.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.126
_symmetry_Int_Tables_number   1
_cell_volume   218.643
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.668  0.332  0.319  1.0
  Zr  Zr1  1  0.333  0.667  0.198  1.0
  Zr  Zr2  1  0.333  0.667  0.802  1.0
  Zr  Zr3  1  0.668  0.332  0.681  1.0
  Ta  Ta4  1  0.163  0.837  0.500  1.0
  Ta  Ta5  1  0.342  0.170  0.000  1.0
  Ta  Ta6  1  0.830  0.658  0.000  1.0
  Ta  Ta7  1  0.833  0.167  0.000  1.0
  Si  Si8  1  0.004  0.996  0.249  1.0
  Si  Si9  1  0.004  0.996  0.751  1.0
  Si  Si10  1  0.648  0.826  0.500  1.0
  Si  Si11  1  0.174  0.352  0.500  1.0
[/CIF]
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The structure described by ZrTaSi crystallizes in the orthorhombic Amm2 space group. There are six inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Ta(1), two equivalent Ta(3), four equivalent Ta(2), two equivalent Si(2), and three equivalent Si(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the fifth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Ta(3); two equivalent Ta(1); two equivalent Ta(2); three equivalent Si(1); and four equivalent Si(2) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Ta(1); two equivalent Ta(3); four equivalent Ta(2); two equivalent Si(2); and three equivalent Si(1) atoms. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Si(1); and four equivalent Si(2) atoms to form distorted TaZr6Si6 cuboctahedra that share corners with two equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Ta(1)Zr6Si6 cuboctahedra, corners with four equivalent Si(1)Zr6Ta4Si2 cuboctahedra, corners with eight equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, edges with two equivalent Ta(1)Zr6Si6 cuboctahedra, edges with four equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, faces with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra. In the second Ta site, Ta(2) is bonded to two Zr(1,1); four Zr(2,2,2); two equivalent Ta(2); two equivalent Ta(3); and two equivalent Si(1) atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with four equivalent Ta(1)Zr6Si6 cuboctahedra, corners with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Zr6Ta4Si2 cuboctahedra, edges with two equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, faces with two equivalent Ta(1)Zr6Si6 cuboctahedra, faces with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, faces with four equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, and faces with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra. In the third Ta site, Ta(3) is bonded to two Zr(1,1); four equivalent Zr(2); four equivalent Ta(2); and two equivalent Si(1) atoms to form distorted TaZr6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Zr6Si6 cuboctahedra, corners with four equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Si(1)Zr6Ta4Si2 cuboctahedra, edges with two equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, edges with four equivalent Ta(1)Zr6Si6 cuboctahedra, faces with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra, and faces with eight equivalent Ta(2)Zr6Ta4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Zr(1,1); three Zr(2,2); one Ta(1); one Ta(3); two equivalent Ta(2); and two equivalent Si(2) atoms to form distorted SiZr6Ta4Si2 cuboctahedra that share corners with two equivalent Ta(1)Zr6Si6 cuboctahedra, corners with two equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, corners with four equivalent Ta(2)Zr6Ta4Si2 cuboctahedra, edges with six equivalent Si(1)Zr6Ta4Si2 cuboctahedra, faces with two equivalent Si(1)Zr6Ta4Si2 cuboctahedra, faces with three equivalent Ta(1)Zr6Si6 cuboctahedra, faces with three equivalent Ta(3)Zr6Ta4Si2 cuboctahedra, and faces with six equivalent Ta(2)Zr6Ta4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 12-coordinate geometry to two Zr(2,2); four Zr(1,1,1); two equivalent Ta(1); two equivalent Si(1); and two equivalent Si(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.303
_cell_length_b   5.303
_cell_length_c   8.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.126
_symmetry_Int_Tables_number   1
_cell_volume   218.643
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.668  0.332  0.319  1.0
  Zr  Zr1  1  0.333  0.667  0.198  1.0
  Zr  Zr2  1  0.333  0.667  0.802  1.0
  Zr  Zr3  1  0.668  0.332  0.681  1.0
  Ta  Ta4  1  0.163  0.837  0.500  1.0
  Ta  Ta5  1  0.342  0.170  0.000  1.0
  Ta  Ta6  1  0.830  0.658  0.000  1.0
  Ta  Ta7  1  0.833  0.167  0.000  1.0
  Si  Si8  1  0.004  0.996  0.249  1.0
  Si  Si9  1  0.004  0.996  0.751  1.0
  Si  Si10  1  0.648  0.826  0.500  1.0
  Si  Si11  1  0.174  0.352  0.500  1.0
[/CIF]
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