The material structure described by Nb5V5Si6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third V site, V(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), one V(2), and two equivalent V(3) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one V(2), two equivalent V(1), and two equivalent V(3) atoms. is represented by the CIF file [CIF]
data_Nb5V5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   7.270
_cell_length_c   7.418
_cell_angle_alpha   119.344
_cell_angle_beta   89.998
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   245.882
_cell_formula_units_Z   1
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  0.498  0.335  0.671  1.0
  Nb  Nb1  1  0.498  0.664  0.329  1.0
  Nb  Nb2  1  0.002  0.664  0.329  1.0
  Nb  Nb3  1  0.002  0.335  0.671  1.0
  Nb  Nb4  1  0.750  0.224  0.000  1.0
  V  V5  1  0.750  0.749  0.745  1.0
  V  V6  1  0.750  0.004  0.255  1.0
  V  V7  1  0.250  0.754  0.000  1.0
  V  V8  1  0.250  0.266  0.268  1.0
  V  V9  1  0.250  0.998  0.732  1.0
  Si  Si10  1  0.750  0.621  0.000  1.0
  Si  Si11  1  0.750  0.391  0.396  1.0
  Si  Si12  1  0.750  0.995  0.604  1.0
  Si  Si13  1  0.250  0.378  0.000  1.0
  Si  Si14  1  0.250  0.621  0.619  1.0
  Si  Si15  1  0.250  0.002  0.381  1.0
[/CIF]
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The material structure described by Nb5V5Si6 crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Si(1), one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. In the second Nb site, Nb(2) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(3) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one Si(1), two equivalent Si(2), and two equivalent Si(4) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(1), and two equivalent Si(4) atoms. In the third V site, V(3) is bonded in a 5-coordinate geometry to one Si(3), two equivalent Si(2), and two equivalent Si(4) atoms. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(2) atoms. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to one Nb(2), four equivalent Nb(1), two equivalent V(1), and two equivalent V(3) atoms. In the third Si site, Si(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), one V(2), and two equivalent V(3) atoms. In the fourth Si site, Si(4) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one V(2), two equivalent V(1), and two equivalent V(3) atoms. is represented by the CIF file [CIF]
data_Nb5V5Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   7.270
_cell_length_c   7.418
_cell_angle_alpha   119.344
_cell_angle_beta   89.998
_cell_angle_gamma   90.003
_symmetry_Int_Tables_number   1
_cell_volume   245.882
_cell_formula_units_Z   1
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  0.498  0.335  0.671  1.0
  Nb  Nb1  1  0.498  0.664  0.329  1.0
  Nb  Nb2  1  0.002  0.664  0.329  1.0
  Nb  Nb3  1  0.002  0.335  0.671  1.0
  Nb  Nb4  1  0.750  0.224  0.000  1.0
  V  V5  1  0.750  0.749  0.745  1.0
  V  V6  1  0.750  0.004  0.255  1.0
  V  V7  1  0.250  0.754  0.000  1.0
  V  V8  1  0.250  0.266  0.268  1.0
  V  V9  1  0.250  0.998  0.732  1.0
  Si  Si10  1  0.750  0.621  0.000  1.0
  Si  Si11  1  0.750  0.391  0.396  1.0
  Si  Si12  1  0.750  0.995  0.604  1.0
  Si  Si13  1  0.250  0.378  0.000  1.0
  Si  Si14  1  0.250  0.621  0.619  1.0
  Si  Si15  1  0.250  0.002  0.381  1.0
[/CIF]
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