The material structure described by Sc2Os5B4 crystallizes in the monoclinic P2/m 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 Os(1), two equivalent Os(2), two equivalent Os(3), two equivalent Os(4), two equivalent Os(6), one B(1), one B(2), one B(4), and two equivalent B(3) atoms. In the second Sc site, Sc(2) is bonded in a 17-coordinate geometry to two equivalent Sc(2), two equivalent Os(1), two equivalent Os(2), two equivalent Os(3), two equivalent Os(4), two equivalent Os(5), one B(2), one B(3), one B(4), and two equivalent B(1) atoms. There are six inequivalent Os sites. In the first Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(1), and four equivalent B(4) atoms. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(3), and four equivalent B(2) atoms. In the third Os site, Os(3) is bonded in a distorted body-centered cubic geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(1), and two equivalent B(2) atoms. In the fourth Os site, Os(4) is bonded in a distorted body-centered cubic geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(3), and two equivalent B(4) atoms. In the fifth Os site, Os(5) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(2) and four equivalent B(1) atoms. In the sixth Os site, Os(6) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Os(1), two equivalent Os(3), and two equivalent Os(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Os(3), four equivalent Os(2), and one B(2) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(1), two equivalent Os(2), two equivalent Os(4), and two equivalent Os(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Os(4), four equivalent Os(1), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2B4Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.573
_cell_length_b   3.033
_cell_length_c   10.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.012
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.729
_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  0.156  0.500  0.681  1.0
  Sc  Sc1  1  0.844  0.500  0.319  1.0
  Sc  Sc2  1  0.656  0.500  0.819  1.0
  Sc  Sc3  1  0.344  0.500  0.181  1.0
  B  B4  1  0.353  0.500  0.898  1.0
  B  B5  1  0.647  0.500  0.102  1.0
  B  B6  1  0.463  0.500  0.590  1.0
  B  B7  1  0.537  0.500  0.410  1.0
  B  B8  1  0.852  0.500  0.602  1.0
  B  B9  1  0.148  0.500  0.398  1.0
  B  B10  1  0.962  0.500  0.910  1.0
  B  B11  1  0.038  0.500  0.090  1.0
  Os  Os12  1  0.159  0.000  0.952  1.0
  Os  Os13  1  0.841  0.000  0.048  1.0
  Os  Os14  1  0.659  0.000  0.548  1.0
  Os  Os15  1  0.341  0.000  0.452  1.0
  Os  Os16  1  0.404  0.000  0.738  1.0
  Os  Os17  1  0.596  0.000  0.262  1.0
  Os  Os18  1  0.904  0.000  0.762  1.0
  Os  Os19  1  0.096  0.000  0.238  1.0
  Os  Os20  1  0.500  0.000  0.000  1.0
  Os  Os21  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by Sc2Os5B4 crystallizes in the monoclinic P2/m 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 Os(1), two equivalent Os(2), two equivalent Os(3), two equivalent Os(4), two equivalent Os(6), one B(1), one B(2), one B(4), and two equivalent B(3) atoms. In the second Sc site, Sc(2) is bonded in a 17-coordinate geometry to two equivalent Sc(2), two equivalent Os(1), two equivalent Os(2), two equivalent Os(3), two equivalent Os(4), two equivalent Os(5), one B(2), one B(3), one B(4), and two equivalent B(1) atoms. There are six inequivalent Os sites. In the first Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(1), and four equivalent B(4) atoms. In the second Os site, Os(2) is bonded in a 6-coordinate geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(3), and four equivalent B(2) atoms. In the third Os site, Os(3) is bonded in a distorted body-centered cubic geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(1), and two equivalent B(2) atoms. In the fourth Os site, Os(4) is bonded in a distorted body-centered cubic geometry to two equivalent Sc(1), two equivalent Sc(2), two equivalent B(3), and two equivalent B(4) atoms. In the fifth Os site, Os(5) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(2) and four equivalent B(1) atoms. In the sixth Os site, Os(6) is bonded in a distorted body-centered cubic geometry to four equivalent Sc(1) and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Sc(1), two equivalent Sc(2), two equivalent Os(1), two equivalent Os(3), and two equivalent Os(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Os(3), four equivalent Os(2), and one B(2) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to one Sc(2), two equivalent Sc(1), two equivalent Os(2), two equivalent Os(4), and two equivalent Os(6) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one Sc(1), one Sc(2), two equivalent Os(4), four equivalent Os(1), and one B(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2B4Os5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.573
_cell_length_b   3.033
_cell_length_c   10.182
_cell_angle_alpha   90.000
_cell_angle_beta   90.012
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.729
_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  0.156  0.500  0.681  1.0
  Sc  Sc1  1  0.844  0.500  0.319  1.0
  Sc  Sc2  1  0.656  0.500  0.819  1.0
  Sc  Sc3  1  0.344  0.500  0.181  1.0
  B  B4  1  0.353  0.500  0.898  1.0
  B  B5  1  0.647  0.500  0.102  1.0
  B  B6  1  0.463  0.500  0.590  1.0
  B  B7  1  0.537  0.500  0.410  1.0
  B  B8  1  0.852  0.500  0.602  1.0
  B  B9  1  0.148  0.500  0.398  1.0
  B  B10  1  0.962  0.500  0.910  1.0
  B  B11  1  0.038  0.500  0.090  1.0
  Os  Os12  1  0.159  0.000  0.952  1.0
  Os  Os13  1  0.841  0.000  0.048  1.0
  Os  Os14  1  0.659  0.000  0.548  1.0
  Os  Os15  1  0.341  0.000  0.452  1.0
  Os  Os16  1  0.404  0.000  0.738  1.0
  Os  Os17  1  0.596  0.000  0.262  1.0
  Os  Os18  1  0.904  0.000  0.762  1.0
  Os  Os19  1  0.096  0.000  0.238  1.0
  Os  Os20  1  0.500  0.000  0.000  1.0
  Os  Os21  1  0.000  0.000  0.500  1.0
[/CIF]
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