The material structure described by Ba2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), two equivalent Sb(2), two equivalent Sb(4), and two equivalent Sb(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(4), one Sb(5), two equivalent Sb(2), two equivalent Sb(3), and two equivalent Sb(6) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Sb(1), one Sb(4), one Sb(6), two equivalent Sb(3), and three equivalent Sb(5) atoms. In the fourth Ba site, Ba(4) is bonded to one Sb(4), one Sb(5), one Sb(6), two equivalent Sb(2), and three equivalent Sb(1) atoms to form a mixture of edge, face, and corner-sharing BaSb8 hexagonal bipyramids. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), three equivalent Ba(3), and one Sb(6) atom. In the second Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), two equivalent Ba(2), one Sb(4), and one Sb(5) atom. In the third Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), three equivalent Ba(4), and one Sb(2) atom. In the fourth Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(4), one Sb(1), and one Sb(3) atom. In the fifth Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), one Sb(2), and one Sb(4) atom. In the sixth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), two equivalent Ba(1), one Sb(3), and one Sb(6) atom. is represented by the CIF card [CIF]
data_Ba2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.039
_cell_length_b   13.675
_cell_length_c   16.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.260
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1545.911
_cell_formula_units_Z   8
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
  Ba  Ba0  1  0.527  0.476  0.255  1.0
  Ba  Ba1  1  0.473  0.976  0.245  1.0
  Ba  Ba2  1  0.473  0.524  0.745  1.0
  Ba  Ba3  1  0.527  0.024  0.755  1.0
  Ba  Ba4  1  0.025  0.227  0.739  1.0
  Ba  Ba5  1  0.975  0.727  0.761  1.0
  Ba  Ba6  1  0.975  0.773  0.261  1.0
  Ba  Ba7  1  0.025  0.273  0.239  1.0
  Ba  Ba8  1  0.253  0.126  0.492  1.0
  Ba  Ba9  1  0.747  0.626  0.008  1.0
  Ba  Ba10  1  0.747  0.874  0.508  1.0
  Ba  Ba11  1  0.253  0.374  0.992  1.0
  Ba  Ba12  1  0.753  0.377  0.493  1.0
  Ba  Ba13  1  0.247  0.877  0.007  1.0
  Ba  Ba14  1  0.247  0.623  0.507  1.0
  Ba  Ba15  1  0.753  0.123  0.993  1.0
  Sb  Sb16  1  0.242  0.385  0.418  1.0
  Sb  Sb17  1  0.758  0.885  0.082  1.0
  Sb  Sb18  1  0.758  0.615  0.582  1.0
  Sb  Sb19  1  0.242  0.115  0.918  1.0
  Sb  Sb20  1  0.000  0.020  0.170  1.0
  Sb  Sb21  1  1.000  0.520  0.330  1.0
  Sb  Sb22  1  1.000  0.980  0.830  1.0
  Sb  Sb23  1  0.000  0.480  0.670  1.0
  Sb  Sb24  1  0.896  0.450  0.842  1.0
  Sb  Sb25  1  0.104  0.950  0.658  1.0
  Sb  Sb26  1  0.104  0.550  0.158  1.0
  Sb  Sb27  1  0.896  0.050  0.342  1.0
  Sb  Sb28  1  0.591  0.206  0.334  1.0
  Sb  Sb29  1  0.409  0.706  0.166  1.0
  Sb  Sb30  1  0.409  0.794  0.666  1.0
  Sb  Sb31  1  0.591  0.294  0.834  1.0
  Sb  Sb32  1  0.741  0.366  0.072  1.0
  Sb  Sb33  1  0.259  0.866  0.428  1.0
  Sb  Sb34  1  0.259  0.634  0.928  1.0
  Sb  Sb35  1  0.741  0.134  0.572  1.0
  Sb  Sb36  1  0.495  0.231  0.160  1.0
  Sb  Sb37  1  0.505  0.731  0.340  1.0
  Sb  Sb38  1  0.505  0.769  0.840  1.0
  Sb  Sb39  1  0.495  0.269  0.660  1.0
[/CIF]
.
The material structure described by Ba2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(3), one Sb(5), two equivalent Sb(2), two equivalent Sb(4), and two equivalent Sb(6) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Sb(1), one Sb(4), one Sb(5), two equivalent Sb(2), two equivalent Sb(3), and two equivalent Sb(6) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one Sb(1), one Sb(4), one Sb(6), two equivalent Sb(3), and three equivalent Sb(5) atoms. In the fourth Ba site, Ba(4) is bonded to one Sb(4), one Sb(5), one Sb(6), two equivalent Sb(2), and three equivalent Sb(1) atoms to form a mixture of edge, face, and corner-sharing BaSb8 hexagonal bipyramids. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), three equivalent Ba(3), and one Sb(6) atom. In the second Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), two equivalent Ba(2), one Sb(4), and one Sb(5) atom. In the third Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), three equivalent Ba(4), and one Sb(2) atom. In the fourth Sb site, Sb(2) is bonded in a 8-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), two equivalent Ba(4), one Sb(1), and one Sb(3) atom. In the fifth Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ba(1), two equivalent Ba(2), two equivalent Ba(3), one Sb(2), and one Sb(4) atom. In the sixth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), two equivalent Ba(1), one Sb(3), and one Sb(6) atom. is represented by the CIF card [CIF]
data_Ba2Sb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.039
_cell_length_b   13.675
_cell_length_c   16.061
_cell_angle_alpha   90.000
_cell_angle_beta   90.260
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1545.911
_cell_formula_units_Z   8
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
  Ba  Ba0  1  0.527  0.476  0.255  1.0
  Ba  Ba1  1  0.473  0.976  0.245  1.0
  Ba  Ba2  1  0.473  0.524  0.745  1.0
  Ba  Ba3  1  0.527  0.024  0.755  1.0
  Ba  Ba4  1  0.025  0.227  0.739  1.0
  Ba  Ba5  1  0.975  0.727  0.761  1.0
  Ba  Ba6  1  0.975  0.773  0.261  1.0
  Ba  Ba7  1  0.025  0.273  0.239  1.0
  Ba  Ba8  1  0.253  0.126  0.492  1.0
  Ba  Ba9  1  0.747  0.626  0.008  1.0
  Ba  Ba10  1  0.747  0.874  0.508  1.0
  Ba  Ba11  1  0.253  0.374  0.992  1.0
  Ba  Ba12  1  0.753  0.377  0.493  1.0
  Ba  Ba13  1  0.247  0.877  0.007  1.0
  Ba  Ba14  1  0.247  0.623  0.507  1.0
  Ba  Ba15  1  0.753  0.123  0.993  1.0
  Sb  Sb16  1  0.242  0.385  0.418  1.0
  Sb  Sb17  1  0.758  0.885  0.082  1.0
  Sb  Sb18  1  0.758  0.615  0.582  1.0
  Sb  Sb19  1  0.242  0.115  0.918  1.0
  Sb  Sb20  1  0.000  0.020  0.170  1.0
  Sb  Sb21  1  1.000  0.520  0.330  1.0
  Sb  Sb22  1  1.000  0.980  0.830  1.0
  Sb  Sb23  1  0.000  0.480  0.670  1.0
  Sb  Sb24  1  0.896  0.450  0.842  1.0
  Sb  Sb25  1  0.104  0.950  0.658  1.0
  Sb  Sb26  1  0.104  0.550  0.158  1.0
  Sb  Sb27  1  0.896  0.050  0.342  1.0
  Sb  Sb28  1  0.591  0.206  0.334  1.0
  Sb  Sb29  1  0.409  0.706  0.166  1.0
  Sb  Sb30  1  0.409  0.794  0.666  1.0
  Sb  Sb31  1  0.591  0.294  0.834  1.0
  Sb  Sb32  1  0.741  0.366  0.072  1.0
  Sb  Sb33  1  0.259  0.866  0.428  1.0
  Sb  Sb34  1  0.259  0.634  0.928  1.0
  Sb  Sb35  1  0.741  0.134  0.572  1.0
  Sb  Sb36  1  0.495  0.231  0.160  1.0
  Sb  Sb37  1  0.505  0.731  0.340  1.0
  Sb  Sb38  1  0.505  0.769  0.840  1.0
  Sb  Sb39  1  0.495  0.269  0.660  1.0
[/CIF]
.