The compound described by Nb3V5(IrB2)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(3), two equivalent Ir(4), one B(6), two equivalent B(4), and two equivalent B(8) atoms. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), two equivalent Ir(4), one B(5), two equivalent B(3), and two equivalent B(7) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(1), two equivalent Ir(2), one B(8), two equivalent B(2), and two equivalent B(6) atoms. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to one Ir(3), two equivalent Ir(1), two equivalent Ir(2), one B(7), two equivalent B(1), and two equivalent B(5) atoms. In the second V site, V(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), one B(5), two equivalent B(3), two equivalent B(4), and two equivalent B(7) atoms. In the third V site, V(3) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(4), one B(6), two equivalent B(3), two equivalent B(4), and two equivalent B(8) atoms. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one Ir(3), two equivalent Ir(1), one B(7), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the fifth V site, V(5) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(2), one B(8), two equivalent B(1), two equivalent B(2), and two equivalent B(6) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 12-coordinate geometry to one Nb(2), two equivalent Nb(3), one V(2), two equivalent V(1), two equivalent V(4), one Ir(2), one B(2), and two equivalent B(7) atoms. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(1), two equivalent V(5), one Ir(1), one B(1), and two equivalent B(8) atoms. In the third Ir site, Ir(3) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), one Ir(4), one B(4), and two equivalent B(5) atoms. In the fourth Ir site, Ir(4) is bonded in a 12-coordinate geometry to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one V(5), two equivalent V(3), one Ir(3), one B(3), and two equivalent B(6) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(1), two equivalent V(4), two equivalent V(5), one Ir(2), one B(2), and one B(5) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(3), two equivalent V(4), two equivalent V(5), one Ir(1), one B(1), and one B(6) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), two equivalent V(2), two equivalent V(3), one Ir(4), one B(4), and one B(7) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent V(2), two equivalent V(3), one Ir(3), one B(3), and one B(8) atom. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Nb(2), one V(2), two equivalent V(1), two equivalent V(4), two equivalent Ir(3), and one B(1) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(5), two equivalent Ir(4), and one B(2) atom. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), two equivalent Ir(1), and one B(3) atom. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(1), one V(5), two equivalent V(3), two equivalent Ir(2), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3V5(B2Ir)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.217
_cell_length_b   7.318
_cell_length_c   9.359
_cell_angle_alpha   89.860
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.323
_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  0.500  0.322  0.129  1.0
  Nb  Nb1  1  0.500  0.678  0.870  1.0
  Nb  Nb2  1  0.000  0.823  0.372  1.0
  V  V3  1  0.000  0.185  0.630  1.0
  V  V4  1  0.500  0.072  0.861  1.0
  V  V5  1  0.500  0.931  0.135  1.0
  V  V6  1  0.000  0.569  0.635  1.0
  V  V7  1  0.000  0.428  0.366  1.0
  B  B8  1  0.500  0.382  0.540  1.0
  B  B9  1  0.500  0.609  0.463  1.0
  B  B10  1  0.000  0.891  0.960  1.0
  B  B11  1  0.000  0.111  0.037  1.0
  B  B12  1  0.500  0.372  0.729  1.0
  B  B13  1  0.500  0.618  0.270  1.0
  B  B14  1  0.000  0.884  0.766  1.0
  B  B15  1  0.000  0.120  0.234  1.0
  Ir  Ir16  1  0.500  0.874  0.609  1.0
  Ir  Ir17  1  0.500  0.135  0.396  1.0
  Ir  Ir18  1  0.000  0.364  0.887  1.0
  Ir  Ir19  1  0.000  0.634  0.110  1.0
[/CIF]
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The compound described by Nb3V5(IrB2)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(3), two equivalent Ir(4), one B(6), two equivalent B(4), and two equivalent B(8) atoms. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), two equivalent Ir(4), one B(5), two equivalent B(3), and two equivalent B(7) atoms. In the third Nb site, Nb(3) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(1), two equivalent Ir(2), one B(8), two equivalent B(2), and two equivalent B(6) atoms. There are five inequivalent V sites. In the first V site, V(1) is bonded in a 10-coordinate geometry to one Ir(3), two equivalent Ir(1), two equivalent Ir(2), one B(7), two equivalent B(1), and two equivalent B(5) atoms. In the second V site, V(2) is bonded in a 9-coordinate geometry to one Ir(1), two equivalent Ir(3), one B(5), two equivalent B(3), two equivalent B(4), and two equivalent B(7) atoms. In the third V site, V(3) is bonded in a 9-coordinate geometry to one Ir(2), two equivalent Ir(4), one B(6), two equivalent B(3), two equivalent B(4), and two equivalent B(8) atoms. In the fourth V site, V(4) is bonded in a 9-coordinate geometry to one Ir(3), two equivalent Ir(1), one B(7), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the fifth V site, V(5) is bonded in a 9-coordinate geometry to one Ir(4), two equivalent Ir(2), one B(8), two equivalent B(1), two equivalent B(2), and two equivalent B(6) atoms. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 12-coordinate geometry to one Nb(2), two equivalent Nb(3), one V(2), two equivalent V(1), two equivalent V(4), one Ir(2), one B(2), and two equivalent B(7) atoms. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(1), two equivalent V(5), one Ir(1), one B(1), and two equivalent B(8) atoms. In the third Ir site, Ir(3) is bonded in a 12-coordinate geometry to two equivalent Nb(1), two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), one Ir(4), one B(4), and two equivalent B(5) atoms. In the fourth Ir site, Ir(4) is bonded in a 12-coordinate geometry to one Nb(3), two equivalent Nb(1), two equivalent Nb(2), one V(5), two equivalent V(3), one Ir(3), one B(3), and two equivalent B(6) atoms. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent V(1), two equivalent V(4), two equivalent V(5), one Ir(2), one B(2), and one B(5) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Nb(3), two equivalent V(4), two equivalent V(5), one Ir(1), one B(1), and one B(6) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to two equivalent Nb(2), two equivalent V(2), two equivalent V(3), one Ir(4), one B(4), and one B(7) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Nb(1), two equivalent V(2), two equivalent V(3), one Ir(3), one B(3), and one B(8) atom. In the fifth B site, B(5) is bonded in a 9-coordinate geometry to one Nb(2), one V(2), two equivalent V(1), two equivalent V(4), two equivalent Ir(3), and one B(1) atom. In the sixth B site, B(6) is bonded in a 9-coordinate geometry to one Nb(1), two equivalent Nb(3), one V(3), two equivalent V(5), two equivalent Ir(4), and one B(2) atom. In the seventh B site, B(7) is bonded in a 9-coordinate geometry to two equivalent Nb(2), one V(1), one V(4), two equivalent V(2), two equivalent Ir(1), and one B(3) atom. In the eighth B site, B(8) is bonded in a 9-coordinate geometry to one Nb(3), two equivalent Nb(1), one V(5), two equivalent V(3), two equivalent Ir(2), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3V5(B2Ir)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.217
_cell_length_b   7.318
_cell_length_c   9.359
_cell_angle_alpha   89.860
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.323
_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  0.500  0.322  0.129  1.0
  Nb  Nb1  1  0.500  0.678  0.870  1.0
  Nb  Nb2  1  0.000  0.823  0.372  1.0
  V  V3  1  0.000  0.185  0.630  1.0
  V  V4  1  0.500  0.072  0.861  1.0
  V  V5  1  0.500  0.931  0.135  1.0
  V  V6  1  0.000  0.569  0.635  1.0
  V  V7  1  0.000  0.428  0.366  1.0
  B  B8  1  0.500  0.382  0.540  1.0
  B  B9  1  0.500  0.609  0.463  1.0
  B  B10  1  0.000  0.891  0.960  1.0
  B  B11  1  0.000  0.111  0.037  1.0
  B  B12  1  0.500  0.372  0.729  1.0
  B  B13  1  0.500  0.618  0.270  1.0
  B  B14  1  0.000  0.884  0.766  1.0
  B  B15  1  0.000  0.120  0.234  1.0
  Ir  Ir16  1  0.500  0.874  0.609  1.0
  Ir  Ir17  1  0.500  0.135  0.396  1.0
  Ir  Ir18  1  0.000  0.364  0.887  1.0
  Ir  Ir19  1  0.000  0.634  0.110  1.0
[/CIF]
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