The material structure described by Nb4V2Si5 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing NbSi7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. V(1) is bonded in a 8-coordinate geometry to two equivalent V(1), two equivalent Si(2), and four equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and two equivalent Si(3) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), and four equivalent V(1) atoms. In the third Si site, Si(2) is bonded in a 10-coordinate geometry to one Nb(1), four equivalent Nb(2), two equivalent V(1), and three equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_Nb4V2Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   7.876
_cell_length_c   9.444
_cell_angle_alpha   114.644
_cell_angle_beta   105.352
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   323.392
_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
  Nb  Nb0  1  0.644  0.029  0.288  1.0
  Nb  Nb1  1  0.356  0.971  0.712  1.0
  Nb  Nb2  1  0.856  0.741  0.712  1.0
  Nb  Nb3  1  0.144  0.259  0.288  1.0
  Nb  Nb4  1  0.936  0.191  0.872  1.0
  Nb  Nb5  1  0.064  0.809  0.128  1.0
  Nb  Nb6  1  0.564  0.319  0.128  1.0
  Nb  Nb7  1  0.436  0.681  0.872  1.0
  V  V8  1  0.559  0.309  0.618  1.0
  V  V9  1  0.941  0.691  0.382  1.0
  V  V10  1  0.441  0.691  0.382  1.0
  V  V11  1  0.059  0.309  0.618  1.0
  Si  Si12  1  0.783  0.988  0.565  1.0
  Si  Si13  1  0.217  0.012  0.435  1.0
  Si  Si14  1  0.717  0.423  0.435  1.0
  Si  Si15  1  0.283  0.577  0.565  1.0
  Si  Si16  1  0.567  0.650  0.134  1.0
  Si  Si17  1  0.433  0.350  0.866  1.0
  Si  Si18  1  0.933  0.516  0.866  1.0
  Si  Si19  1  0.067  0.484  0.134  1.0
  Si  Si20  1  0.250  1.000  1.000  1.0
  Si  Si21  1  0.750  0.000  0.000  1.0
[/CIF]
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The material structure described by Nb4V2Si5 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one Si(2), two equivalent Si(3), and four equivalent Si(1) atoms to form a mixture of distorted corner, edge, and face-sharing NbSi7 pentagonal bipyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(3), and four equivalent Si(2) atoms. V(1) is bonded in a 8-coordinate geometry to two equivalent V(1), two equivalent Si(2), and four equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(3) is bonded in a 10-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and two equivalent Si(3) atoms. In the second Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), and four equivalent V(1) atoms. In the third Si site, Si(2) is bonded in a 10-coordinate geometry to one Nb(1), four equivalent Nb(2), two equivalent V(1), and three equivalent Si(2) atoms. is represented by the CIF card [CIF]
data_Nb4V2Si5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.001
_cell_length_b   7.876
_cell_length_c   9.444
_cell_angle_alpha   114.644
_cell_angle_beta   105.352
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   323.392
_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
  Nb  Nb0  1  0.644  0.029  0.288  1.0
  Nb  Nb1  1  0.356  0.971  0.712  1.0
  Nb  Nb2  1  0.856  0.741  0.712  1.0
  Nb  Nb3  1  0.144  0.259  0.288  1.0
  Nb  Nb4  1  0.936  0.191  0.872  1.0
  Nb  Nb5  1  0.064  0.809  0.128  1.0
  Nb  Nb6  1  0.564  0.319  0.128  1.0
  Nb  Nb7  1  0.436  0.681  0.872  1.0
  V  V8  1  0.559  0.309  0.618  1.0
  V  V9  1  0.941  0.691  0.382  1.0
  V  V10  1  0.441  0.691  0.382  1.0
  V  V11  1  0.059  0.309  0.618  1.0
  Si  Si12  1  0.783  0.988  0.565  1.0
  Si  Si13  1  0.217  0.012  0.435  1.0
  Si  Si14  1  0.717  0.423  0.435  1.0
  Si  Si15  1  0.283  0.577  0.565  1.0
  Si  Si16  1  0.567  0.650  0.134  1.0
  Si  Si17  1  0.433  0.350  0.866  1.0
  Si  Si18  1  0.933  0.516  0.866  1.0
  Si  Si19  1  0.067  0.484  0.134  1.0
  Si  Si20  1  0.250  1.000  1.000  1.0
  Si  Si21  1  0.750  0.000  0.000  1.0
[/CIF]
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