The material described by BaU2S5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), and four equivalent S(4) atoms. U(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1) and four equivalent U(1) atoms to form SBaU4 square pyramids that share corners with four equivalent S(1)BaU4 square pyramids, corners with four equivalent S(3)BaU4 square pyramids, corners with four equivalent S(4)Ba2U2 tetrahedra,  a cornercorner with one S(2)BaU4 trigonal bipyramid,  an edgeedge with one S(3)BaU4 square pyramid, edges with four equivalent S(4)Ba2U2 tetrahedra, edges with four equivalent S(2)BaU4 trigonal bipyramids, and  a faceface with one S(3)BaU4 square pyramid. In the second S site, S(2) is bonded to one Ba(1) and four equivalent U(1) atoms to form distorted SBaU4 trigonal bipyramids that share  a cornercorner with one S(1)BaU4 square pyramid, corners with five equivalent S(3)BaU4 square pyramids, corners with four equivalent S(4)Ba2U2 tetrahedra, corners with four equivalent S(2)BaU4 trigonal bipyramids, edges with two equivalent S(3)BaU4 square pyramids, edges with four equivalent S(1)BaU4 square pyramids, and edges with four equivalent S(4)Ba2U2 tetrahedra. In the third S site, S(3) is bonded to one Ba(1) and four equivalent U(1) atoms to form SBaU4 square pyramids that share corners with four equivalent S(1)BaU4 square pyramids, corners with eight equivalent S(4)Ba2U2 tetrahedra, corners with five equivalent S(2)BaU4 trigonal bipyramids,  an edgeedge with one S(1)BaU4 square pyramid, edges with two equivalent S(3)BaU4 square pyramids, edges with two equivalent S(4)Ba2U2 tetrahedra, edges with two equivalent S(2)BaU4 trigonal bipyramids, and  a faceface with one S(1)BaU4 square pyramid. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form SBa2U2 tetrahedra that share corners with two equivalent S(1)BaU4 square pyramids, corners with four equivalent S(3)BaU4 square pyramids, corners with six equivalent S(4)Ba2U2 tetrahedra, corners with two equivalent S(2)BaU4 trigonal bipyramids,  an edgeedge with one S(3)BaU4 square pyramid, edges with two equivalent S(1)BaU4 square pyramids,  an edgeedge with one S(4)Ba2U2 tetrahedra, and edges with two equivalent S(2)BaU4 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.380
_cell_length_b   7.949
_cell_length_c   13.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   763.285
_cell_formula_units_Z   4
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  0.926  0.750  0.993  1.0
  Ba  Ba1  1  0.074  0.250  0.007  1.0
  Ba  Ba2  1  0.426  0.250  0.507  1.0
  Ba  Ba3  1  0.574  0.750  0.493  1.0
  U  U4  1  0.994  0.006  0.685  1.0
  U  U5  1  0.006  0.994  0.315  1.0
  U  U6  1  0.494  0.994  0.815  1.0
  U  U7  1  0.006  0.506  0.315  1.0
  U  U8  1  0.506  0.006  0.185  1.0
  U  U9  1  0.994  0.494  0.685  1.0
  U  U10  1  0.506  0.494  0.185  1.0
  U  U11  1  0.494  0.506  0.815  1.0
  S  S12  1  0.719  0.750  0.717  1.0
  S  S13  1  0.281  0.250  0.283  1.0
  S  S14  1  0.219  0.250  0.783  1.0
  S  S15  1  0.781  0.750  0.217  1.0
  S  S16  1  0.184  0.750  0.808  1.0
  S  S17  1  0.816  0.250  0.192  1.0
  S  S18  1  0.684  0.250  0.692  1.0
  S  S19  1  0.316  0.750  0.308  1.0
  S  S20  1  0.509  0.750  0.988  1.0
  S  S21  1  0.491  0.250  0.012  1.0
  S  S22  1  0.009  0.250  0.512  1.0
  S  S23  1  0.991  0.750  0.488  1.0
  S  S24  1  0.832  0.453  0.868  1.0
  S  S25  1  0.168  0.547  0.132  1.0
  S  S26  1  0.332  0.547  0.632  1.0
  S  S27  1  0.168  0.953  0.132  1.0
  S  S28  1  0.668  0.453  0.368  1.0
  S  S29  1  0.832  0.047  0.868  1.0
  S  S30  1  0.668  0.047  0.368  1.0
  S  S31  1  0.332  0.953  0.632  1.0
[/CIF]
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The material described by BaU2S5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), and four equivalent S(4) atoms. U(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ba(1) and four equivalent U(1) atoms to form SBaU4 square pyramids that share corners with four equivalent S(1)BaU4 square pyramids, corners with four equivalent S(3)BaU4 square pyramids, corners with four equivalent S(4)Ba2U2 tetrahedra,  a cornercorner with one S(2)BaU4 trigonal bipyramid,  an edgeedge with one S(3)BaU4 square pyramid, edges with four equivalent S(4)Ba2U2 tetrahedra, edges with four equivalent S(2)BaU4 trigonal bipyramids, and  a faceface with one S(3)BaU4 square pyramid. In the second S site, S(2) is bonded to one Ba(1) and four equivalent U(1) atoms to form distorted SBaU4 trigonal bipyramids that share  a cornercorner with one S(1)BaU4 square pyramid, corners with five equivalent S(3)BaU4 square pyramids, corners with four equivalent S(4)Ba2U2 tetrahedra, corners with four equivalent S(2)BaU4 trigonal bipyramids, edges with two equivalent S(3)BaU4 square pyramids, edges with four equivalent S(1)BaU4 square pyramids, and edges with four equivalent S(4)Ba2U2 tetrahedra. In the third S site, S(3) is bonded to one Ba(1) and four equivalent U(1) atoms to form SBaU4 square pyramids that share corners with four equivalent S(1)BaU4 square pyramids, corners with eight equivalent S(4)Ba2U2 tetrahedra, corners with five equivalent S(2)BaU4 trigonal bipyramids,  an edgeedge with one S(1)BaU4 square pyramid, edges with two equivalent S(3)BaU4 square pyramids, edges with two equivalent S(4)Ba2U2 tetrahedra, edges with two equivalent S(2)BaU4 trigonal bipyramids, and  a faceface with one S(1)BaU4 square pyramid. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and two equivalent U(1) atoms to form SBa2U2 tetrahedra that share corners with two equivalent S(1)BaU4 square pyramids, corners with four equivalent S(3)BaU4 square pyramids, corners with six equivalent S(4)Ba2U2 tetrahedra, corners with two equivalent S(2)BaU4 trigonal bipyramids,  an edgeedge with one S(3)BaU4 square pyramid, edges with two equivalent S(1)BaU4 square pyramids,  an edgeedge with one S(4)Ba2U2 tetrahedra, and edges with two equivalent S(2)BaU4 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.380
_cell_length_b   7.949
_cell_length_c   13.012
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   763.285
_cell_formula_units_Z   4
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  0.926  0.750  0.993  1.0
  Ba  Ba1  1  0.074  0.250  0.007  1.0
  Ba  Ba2  1  0.426  0.250  0.507  1.0
  Ba  Ba3  1  0.574  0.750  0.493  1.0
  U  U4  1  0.994  0.006  0.685  1.0
  U  U5  1  0.006  0.994  0.315  1.0
  U  U6  1  0.494  0.994  0.815  1.0
  U  U7  1  0.006  0.506  0.315  1.0
  U  U8  1  0.506  0.006  0.185  1.0
  U  U9  1  0.994  0.494  0.685  1.0
  U  U10  1  0.506  0.494  0.185  1.0
  U  U11  1  0.494  0.506  0.815  1.0
  S  S12  1  0.719  0.750  0.717  1.0
  S  S13  1  0.281  0.250  0.283  1.0
  S  S14  1  0.219  0.250  0.783  1.0
  S  S15  1  0.781  0.750  0.217  1.0
  S  S16  1  0.184  0.750  0.808  1.0
  S  S17  1  0.816  0.250  0.192  1.0
  S  S18  1  0.684  0.250  0.692  1.0
  S  S19  1  0.316  0.750  0.308  1.0
  S  S20  1  0.509  0.750  0.988  1.0
  S  S21  1  0.491  0.250  0.012  1.0
  S  S22  1  0.009  0.250  0.512  1.0
  S  S23  1  0.991  0.750  0.488  1.0
  S  S24  1  0.832  0.453  0.868  1.0
  S  S25  1  0.168  0.547  0.132  1.0
  S  S26  1  0.332  0.547  0.632  1.0
  S  S27  1  0.168  0.953  0.132  1.0
  S  S28  1  0.668  0.453  0.368  1.0
  S  S29  1  0.832  0.047  0.868  1.0
  S  S30  1  0.668  0.047  0.368  1.0
  S  S31  1  0.332  0.953  0.632  1.0
[/CIF]
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