The material described by NbVSi crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Nb(2); four Nb(1,1); two equivalent Si(1); and four equivalent Si(2) atoms. In the second V site, V(2) is bonded to two Nb(1,1); four equivalent Nb(2); two equivalent V(2); two equivalent V(3); and two equivalent Si(1) atoms to form distorted VNb6V4Si2 cuboctahedra that share corners with four equivalent V(2)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(1)Nb6V4Si2 cuboctahedra, corners with six equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with two equivalent V(2)Nb6V4Si2 cuboctahedra, edges with four equivalent Si(2)Nb6V2Si4 cuboctahedra, faces with two equivalent Si(2)Nb6V2Si4 cuboctahedra, faces with four equivalent V(2)Nb6V4Si2 cuboctahedra, faces with four equivalent V(3)Nb6V4Si2 cuboctahedra, and faces with six equivalent Si(1)Nb6V4Si2 cuboctahedra. In the third V site, V(3) is bonded to two Nb(1,1); four equivalent Nb(2); four equivalent V(2); and two equivalent Si(1) atoms to form distorted VNb6V4Si2 cuboctahedra that share corners with four equivalent V(3)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(1)Nb6V4Si2 cuboctahedra, corners with eight equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with two equivalent V(3)Nb6V4Si2 cuboctahedra, faces with four equivalent Si(2)Nb6V2Si4 cuboctahedra, faces with six equivalent Si(1)Nb6V4Si2 cuboctahedra, and faces with eight equivalent V(2)Nb6V4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Nb(1,1); three equivalent Nb(2); one V(1); one V(3); two equivalent V(2); and two equivalent Si(2) atoms to form distorted SiNb6V4Si2 cuboctahedra that share corners with two equivalent V(3)Nb6V4Si2 cuboctahedra, corners with four equivalent V(2)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with six equivalent Si(1)Nb6V4Si2 cuboctahedra, faces with two equivalent Si(1)Nb6V4Si2 cuboctahedra, faces with three equivalent V(3)Nb6V4Si2 cuboctahedra, faces with six equivalent V(2)Nb6V4Si2 cuboctahedra, and faces with six equivalent Si(2)Nb6V2Si4 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent Nb(2); four Nb(1,1,1,1); two equivalent V(1); two equivalent Si(1); and two equivalent Si(2) atoms to form distorted SiNb6V2Si4 cuboctahedra that share corners with four equivalent V(3)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(2)Nb6V2Si4 cuboctahedra, corners with four equivalent Si(1)Nb6V4Si2 cuboctahedra, corners with six equivalent V(2)Nb6V4Si2 cuboctahedra, edges with two equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with four equivalent V(2)Nb6V4Si2 cuboctahedra, faces with two equivalent V(2)Nb6V4Si2 cuboctahedra, faces with two equivalent V(3)Nb6V4Si2 cuboctahedra, faces with four equivalent Si(2)Nb6V2Si4 cuboctahedra, and faces with six equivalent Si(1)Nb6V4Si2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.909
_cell_length_b   4.909
_cell_length_c   8.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.927
_symmetry_Int_Tables_number   1
_cell_volume   175.205
_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
  Nb  Nb0  1  0.336  0.664  0.186  1.0
  Nb  Nb1  1  0.664  0.336  0.308  1.0
  Nb  Nb2  1  0.664  0.336  0.692  1.0
  Nb  Nb3  1  0.336  0.664  0.814  1.0
  V  V4  1  0.840  0.160  0.000  1.0
  V  V5  1  0.167  0.346  0.500  1.0
  V  V6  1  0.654  0.833  0.500  1.0
  V  V7  1  0.167  0.833  0.500  1.0
  Si  Si8  1  0.994  0.006  0.254  1.0
  Si  Si9  1  0.994  0.006  0.746  1.0
  Si  Si10  1  0.835  0.651  0.000  1.0
  Si  Si11  1  0.349  0.165  0.000  1.0
[/CIF]
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The material described by NbVSi crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded in a 16-coordinate geometry to one Nb(2); three Nb(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Si(2); and three equivalent Si(1) atoms. In the third Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. In the fourth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. In the fifth Nb site, Nb(1) is bonded in a 16-coordinate geometry to one Nb(1), three equivalent Nb(2), one V(3), two equivalent V(1), two equivalent V(2), three equivalent Si(1), and four equivalent Si(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to two equivalent Nb(2); four Nb(1,1); two equivalent Si(1); and four equivalent Si(2) atoms. In the second V site, V(2) is bonded to two Nb(1,1); four equivalent Nb(2); two equivalent V(2); two equivalent V(3); and two equivalent Si(1) atoms to form distorted VNb6V4Si2 cuboctahedra that share corners with four equivalent V(2)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(1)Nb6V4Si2 cuboctahedra, corners with six equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with two equivalent V(2)Nb6V4Si2 cuboctahedra, edges with four equivalent Si(2)Nb6V2Si4 cuboctahedra, faces with two equivalent Si(2)Nb6V2Si4 cuboctahedra, faces with four equivalent V(2)Nb6V4Si2 cuboctahedra, faces with four equivalent V(3)Nb6V4Si2 cuboctahedra, and faces with six equivalent Si(1)Nb6V4Si2 cuboctahedra. In the third V site, V(3) is bonded to two Nb(1,1); four equivalent Nb(2); four equivalent V(2); and two equivalent Si(1) atoms to form distorted VNb6V4Si2 cuboctahedra that share corners with four equivalent V(3)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(1)Nb6V4Si2 cuboctahedra, corners with eight equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with two equivalent V(3)Nb6V4Si2 cuboctahedra, faces with four equivalent Si(2)Nb6V2Si4 cuboctahedra, faces with six equivalent Si(1)Nb6V4Si2 cuboctahedra, and faces with eight equivalent V(2)Nb6V4Si2 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to three Nb(1,1); three equivalent Nb(2); one V(1); one V(3); two equivalent V(2); and two equivalent Si(2) atoms to form distorted SiNb6V4Si2 cuboctahedra that share corners with two equivalent V(3)Nb6V4Si2 cuboctahedra, corners with four equivalent V(2)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with six equivalent Si(1)Nb6V4Si2 cuboctahedra, faces with two equivalent Si(1)Nb6V4Si2 cuboctahedra, faces with three equivalent V(3)Nb6V4Si2 cuboctahedra, faces with six equivalent V(2)Nb6V4Si2 cuboctahedra, and faces with six equivalent Si(2)Nb6V2Si4 cuboctahedra. In the second Si site, Si(2) is bonded to two equivalent Nb(2); four Nb(1,1,1,1); two equivalent V(1); two equivalent Si(1); and two equivalent Si(2) atoms to form distorted SiNb6V2Si4 cuboctahedra that share corners with four equivalent V(3)Nb6V4Si2 cuboctahedra, corners with four equivalent Si(2)Nb6V2Si4 cuboctahedra, corners with four equivalent Si(1)Nb6V4Si2 cuboctahedra, corners with six equivalent V(2)Nb6V4Si2 cuboctahedra, edges with two equivalent Si(2)Nb6V2Si4 cuboctahedra, edges with four equivalent V(2)Nb6V4Si2 cuboctahedra, faces with two equivalent V(2)Nb6V4Si2 cuboctahedra, faces with two equivalent V(3)Nb6V4Si2 cuboctahedra, faces with four equivalent Si(2)Nb6V2Si4 cuboctahedra, and faces with six equivalent Si(1)Nb6V4Si2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbVSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.909
_cell_length_b   4.909
_cell_length_c   8.306
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   118.927
_symmetry_Int_Tables_number   1
_cell_volume   175.205
_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
  Nb  Nb0  1  0.336  0.664  0.186  1.0
  Nb  Nb1  1  0.664  0.336  0.308  1.0
  Nb  Nb2  1  0.664  0.336  0.692  1.0
  Nb  Nb3  1  0.336  0.664  0.814  1.0
  V  V4  1  0.840  0.160  0.000  1.0
  V  V5  1  0.167  0.346  0.500  1.0
  V  V6  1  0.654  0.833  0.500  1.0
  V  V7  1  0.167  0.833  0.500  1.0
  Si  Si8  1  0.994  0.006  0.254  1.0
  Si  Si9  1  0.994  0.006  0.746  1.0
  Si  Si10  1  0.835  0.651  0.000  1.0
  Si  Si11  1  0.349  0.165  0.000  1.0
[/CIF]
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