The material described by Sc2Ru5B4 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 17-coordinate geometry to two equivalent Sc(1); two equivalent Ru(2); four equivalent Ru(1); four equivalent Ru(3); two B(1,1); and three B(2,2) atoms. In the second Sc site, Sc(1) is bonded in a 17-coordinate geometry to two equivalent Sc(1); two equivalent Ru(2); four equivalent Ru(1); four equivalent Ru(3); two B(1,1); and three B(2,2) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to four equivalent Sc(1); two equivalent B(2); and four B(1,1) atoms. In the second Ru site, Ru(2) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent B(2) atoms. In the third Ru site, Ru(3) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1), two equivalent B(1), and two equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Ru(3), four equivalent Ru(1), and one B(1) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Ru(3) atoms. In the third B site, B(2) is bonded in a 9-coordinate geometry to three Sc(1,1); two equivalent Ru(1); two equivalent Ru(2); and two equivalent Ru(3) atoms. In the fourth B site, B(1) is bonded in a 9-coordinate geometry to two Sc(1,1); two equivalent Ru(3); four equivalent Ru(1); and one B(1) atom. is represented by the CIF card [CIF]
data_Sc2B4Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.990
_cell_length_b   8.501
_cell_length_c   10.023
_cell_angle_alpha   89.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.786
_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
  Sc  Sc0  1  0.500  0.843  0.181  1.0
  Sc  Sc1  1  0.500  0.157  0.819  1.0
  Sc  Sc2  1  0.500  0.657  0.681  1.0
  Sc  Sc3  1  0.500  0.343  0.319  1.0
  B  B4  1  0.500  0.964  0.589  1.0
  B  B5  1  0.500  0.036  0.411  1.0
  B  B6  1  0.500  0.852  0.898  1.0
  B  B7  1  0.500  0.148  0.102  1.0
  B  B8  1  0.500  0.648  0.398  1.0
  B  B9  1  0.500  0.352  0.602  1.0
  B  B10  1  0.500  0.465  0.911  1.0
  B  B11  1  0.500  0.535  0.089  1.0
  Ru  Ru12  1  0.000  0.661  0.952  1.0
  Ru  Ru13  1  1.000  0.339  0.048  1.0
  Ru  Ru14  1  1.000  0.839  0.452  1.0
  Ru  Ru15  1  1.000  0.161  0.548  1.0
  Ru  Ru16  1  0.000  1.000  1.000  1.0
  Ru  Ru17  1  1.000  0.404  0.762  1.0
  Ru  Ru18  1  1.000  0.596  0.238  1.0
  Ru  Ru19  1  0.000  0.500  0.500  1.0
  Ru  Ru20  1  1.000  0.904  0.738  1.0
  Ru  Ru21  1  1.000  0.096  0.262  1.0
[/CIF]
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The material described by Sc2Ru5B4 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 17-coordinate geometry to two equivalent Sc(1); two equivalent Ru(2); four equivalent Ru(1); four equivalent Ru(3); two B(1,1); and three B(2,2) atoms. In the second Sc site, Sc(1) is bonded in a 17-coordinate geometry to two equivalent Sc(1); two equivalent Ru(2); four equivalent Ru(1); four equivalent Ru(3); two B(1,1); and three B(2,2) atoms. There are three inequivalent Ru sites. In the first Ru site, Ru(1) is bonded in a 6-coordinate geometry to four equivalent Sc(1); two equivalent B(2); and four B(1,1) atoms. In the second Ru site, Ru(2) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent B(2) atoms. In the third Ru site, Ru(3) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1), two equivalent B(1), and two equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Sc(1), two equivalent Ru(3), four equivalent Ru(1), and one B(1) atom. In the second B site, B(2) is bonded in a 9-coordinate geometry to three equivalent Sc(1), two equivalent Ru(1), two equivalent Ru(2), and two equivalent Ru(3) atoms. In the third B site, B(2) is bonded in a 9-coordinate geometry to three Sc(1,1); two equivalent Ru(1); two equivalent Ru(2); and two equivalent Ru(3) atoms. In the fourth B site, B(1) is bonded in a 9-coordinate geometry to two Sc(1,1); two equivalent Ru(3); four equivalent Ru(1); and one B(1) atom. is represented by the CIF card [CIF]
data_Sc2B4Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.990
_cell_length_b   8.501
_cell_length_c   10.023
_cell_angle_alpha   89.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   254.786
_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
  Sc  Sc0  1  0.500  0.843  0.181  1.0
  Sc  Sc1  1  0.500  0.157  0.819  1.0
  Sc  Sc2  1  0.500  0.657  0.681  1.0
  Sc  Sc3  1  0.500  0.343  0.319  1.0
  B  B4  1  0.500  0.964  0.589  1.0
  B  B5  1  0.500  0.036  0.411  1.0
  B  B6  1  0.500  0.852  0.898  1.0
  B  B7  1  0.500  0.148  0.102  1.0
  B  B8  1  0.500  0.648  0.398  1.0
  B  B9  1  0.500  0.352  0.602  1.0
  B  B10  1  0.500  0.465  0.911  1.0
  B  B11  1  0.500  0.535  0.089  1.0
  Ru  Ru12  1  0.000  0.661  0.952  1.0
  Ru  Ru13  1  1.000  0.339  0.048  1.0
  Ru  Ru14  1  1.000  0.839  0.452  1.0
  Ru  Ru15  1  1.000  0.161  0.548  1.0
  Ru  Ru16  1  0.000  1.000  1.000  1.0
  Ru  Ru17  1  1.000  0.404  0.762  1.0
  Ru  Ru18  1  1.000  0.596  0.238  1.0
  Ru  Ru19  1  0.000  0.500  0.500  1.0
  Ru  Ru20  1  1.000  0.904  0.738  1.0
  Ru  Ru21  1  1.000  0.096  0.262  1.0
[/CIF]
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