The material described by Nb5Cr(Ru5B2)2 crystallizes in the tetragonal P4/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 15-coordinate geometry to two equivalent Nb(1), two equivalent Ru(3), four equivalent Ru(1), four equivalent Ru(2), and three equivalent B(1) atoms. In the second Nb site, Nb(2) is bonded in a body-centered cubic geometry to eight equivalent Ru(2) atoms. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1), two equivalent Cr(1), and two equivalent B(1) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), and two equivalent B(1) atoms. In the third Ru site, Ru(3) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Ru(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb5Cr(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.985
_cell_length_b   9.442
_cell_length_c   9.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.117
_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  0.000  0.675  0.821  1.0
  Nb  Nb1  1  0.000  0.325  0.179  1.0
  Nb  Nb2  1  0.000  0.821  0.325  1.0
  Nb  Nb3  1  0.000  0.179  0.675  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.500  0.500  1.0
  B  B6  1  0.000  0.875  0.620  1.0
  B  B7  1  0.000  0.125  0.380  1.0
  B  B8  1  0.000  0.620  0.125  1.0
  B  B9  1  0.000  0.380  0.875  1.0
  Ru  Ru10  1  0.500  0.713  0.568  1.0
  Ru  Ru11  1  0.500  0.287  0.432  1.0
  Ru  Ru12  1  0.500  0.780  0.072  1.0
  Ru  Ru13  1  0.500  0.220  0.928  1.0
  Ru  Ru14  1  0.500  0.568  0.287  1.0
  Ru  Ru15  1  0.500  0.432  0.713  1.0
  Ru  Ru16  1  0.500  0.072  0.220  1.0
  Ru  Ru17  1  0.500  0.928  0.780  1.0
  Ru  Ru18  1  0.500  0.000  0.500  1.0
  Ru  Ru19  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by Nb5Cr(Ru5B2)2 crystallizes in the tetragonal P4/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 15-coordinate geometry to two equivalent Nb(1), two equivalent Ru(3), four equivalent Ru(1), four equivalent Ru(2), and three equivalent B(1) atoms. In the second Nb site, Nb(2) is bonded in a body-centered cubic geometry to eight equivalent Ru(2) atoms. Cr(1) is bonded in a body-centered cubic geometry to eight equivalent Ru(1) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 8-coordinate geometry to four equivalent Nb(1), two equivalent Cr(1), and two equivalent B(1) atoms. In the second Ru site, Ru(2) is bonded in a 8-coordinate geometry to two equivalent Nb(2), four equivalent Nb(1), and two equivalent B(1) atoms. In the third Ru site, Ru(3) is bonded in a 8-coordinate geometry to four equivalent Nb(1) and four equivalent B(1) atoms. B(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Ru(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb5Cr(B2Ru5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.985
_cell_length_b   9.442
_cell_length_c   9.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.117
_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  0.000  0.675  0.821  1.0
  Nb  Nb1  1  0.000  0.325  0.179  1.0
  Nb  Nb2  1  0.000  0.821  0.325  1.0
  Nb  Nb3  1  0.000  0.179  0.675  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.500  0.500  1.0
  B  B6  1  0.000  0.875  0.620  1.0
  B  B7  1  0.000  0.125  0.380  1.0
  B  B8  1  0.000  0.620  0.125  1.0
  B  B9  1  0.000  0.380  0.875  1.0
  Ru  Ru10  1  0.500  0.713  0.568  1.0
  Ru  Ru11  1  0.500  0.287  0.432  1.0
  Ru  Ru12  1  0.500  0.780  0.072  1.0
  Ru  Ru13  1  0.500  0.220  0.928  1.0
  Ru  Ru14  1  0.500  0.568  0.287  1.0
  Ru  Ru15  1  0.500  0.432  0.713  1.0
  Ru  Ru16  1  0.500  0.072  0.220  1.0
  Ru  Ru17  1  0.500  0.928  0.780  1.0
  Ru  Ru18  1  0.500  0.000  0.500  1.0
  Ru  Ru19  1  0.500  0.500  0.000  1.0
[/CIF]
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