The crystal structure described by BaU2S5 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(5) atoms. There are two inequivalent U sites. In the first U site, 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. In the second U site, U(2) is bonded to one S(2), one S(3), one S(4), two equivalent S(1), and two equivalent S(5) atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent U(1) and two equivalent U(2) atoms to form distorted SU4 trigonal pyramids that share corners with four equivalent S(2)Ba2U3 square pyramids, corners with two equivalent S(3)Ba2U3 trigonal bipyramids, corners with two equivalent S(4)Ba2U3 trigonal bipyramids, corners with two equivalent S(1)U4 trigonal pyramids,  an edgeedge with one S(2)Ba2U3 square pyramid, edges with two equivalent S(3)Ba2U3 trigonal bipyramids, edges with two equivalent S(4)Ba2U3 trigonal bipyramids, and  an edgeedge with one S(1)U4 trigonal pyramid. In the second S site, S(2) is bonded to two equivalent Ba(1), one U(2), and two equivalent U(1) atoms to form distorted SBa2U3 square pyramids that share corners with four equivalent S(4)Ba2U3 trigonal bipyramids, corners with five equivalent S(3)Ba2U3 trigonal bipyramids, corners with four equivalent S(1)U4 trigonal pyramids, edges with two equivalent S(2)Ba2U3 square pyramids,  an edgeedge with one S(4)Ba2U3 trigonal bipyramid, edges with two equivalent S(3)Ba2U3 trigonal bipyramids,  an edgeedge with one S(1)U4 trigonal pyramid, and  a faceface with one S(4)Ba2U3 trigonal bipyramid. In the third S site, S(3) is bonded to two equivalent Ba(1), one U(2), and two equivalent U(1) atoms to form distorted SBa2U3 trigonal bipyramids that share corners with five equivalent S(2)Ba2U3 square pyramids,  a cornercorner with one S(4)Ba2U3 trigonal bipyramid, corners with four equivalent S(3)Ba2U3 trigonal bipyramids, corners with two equivalent S(1)U4 trigonal pyramids, edges with two equivalent S(2)Ba2U3 square pyramids, edges with four equivalent S(4)Ba2U3 trigonal bipyramids, and edges with two equivalent S(1)U4 trigonal pyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1), one U(2), and two equivalent U(1) atoms to form distorted SBa2U3 trigonal bipyramids that share corners with four equivalent S(2)Ba2U3 square pyramids,  a cornercorner with one S(3)Ba2U3 trigonal bipyramid, corners with four equivalent S(4)Ba2U3 trigonal bipyramids, corners with two equivalent S(1)U4 trigonal pyramids,  an edgeedge with one S(2)Ba2U3 square pyramid, edges with four equivalent S(3)Ba2U3 trigonal bipyramids, edges with two equivalent S(1)U4 trigonal pyramids, and  a faceface with one S(2)Ba2U3 square pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent U(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.611
_cell_length_b   8.513
_cell_length_c   11.882
_cell_angle_alpha   89.405
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.861
_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  0.055  0.491  0.332  1.0
  Ba  Ba1  1  0.555  0.509  0.168  1.0
  Ba  Ba2  1  0.945  0.509  0.668  1.0
  Ba  Ba3  1  0.445  0.491  0.832  1.0
  U  U4  1  0.018  0.997  0.322  1.0
  U  U5  1  0.518  0.003  0.178  1.0
  U  U6  1  0.982  0.003  0.678  1.0
  U  U7  1  0.482  0.997  0.822  1.0
  U  U8  1  0.064  0.755  0.007  1.0
  U  U9  1  0.564  0.245  0.493  1.0
  U  U10  1  0.936  0.245  0.993  1.0
  U  U11  1  0.436  0.755  0.507  1.0
  S  S12  1  0.658  0.960  0.399  1.0
  S  S13  1  0.158  0.040  0.101  1.0
  S  S14  1  0.342  0.040  0.601  1.0
  S  S15  1  0.842  0.960  0.899  1.0
  S  S16  1  0.451  0.795  0.002  1.0
  S  S17  1  0.951  0.205  0.498  1.0
  S  S18  1  0.549  0.205  0.998  1.0
  S  S19  1  0.049  0.795  0.502  1.0
  S  S20  1  0.842  0.783  0.189  1.0
  S  S21  1  0.342  0.217  0.311  1.0
  S  S22  1  0.158  0.217  0.811  1.0
  S  S23  1  0.658  0.783  0.689  1.0
  S  S24  1  0.312  0.777  0.286  1.0
  S  S25  1  0.812  0.223  0.214  1.0
  S  S26  1  0.688  0.223  0.714  1.0
  S  S27  1  0.188  0.777  0.786  1.0
  S  S28  1  0.176  0.467  0.072  1.0
  S  S29  1  0.676  0.533  0.428  1.0
  S  S30  1  0.824  0.533  0.928  1.0
  S  S31  1  0.324  0.467  0.572  1.0
[/CIF]
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The crystal structure described by BaU2S5 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(5) atoms. There are two inequivalent U sites. In the first U site, 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. In the second U site, U(2) is bonded to one S(2), one S(3), one S(4), two equivalent S(1), and two equivalent S(5) atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent U(1) and two equivalent U(2) atoms to form distorted SU4 trigonal pyramids that share corners with four equivalent S(2)Ba2U3 square pyramids, corners with two equivalent S(3)Ba2U3 trigonal bipyramids, corners with two equivalent S(4)Ba2U3 trigonal bipyramids, corners with two equivalent S(1)U4 trigonal pyramids,  an edgeedge with one S(2)Ba2U3 square pyramid, edges with two equivalent S(3)Ba2U3 trigonal bipyramids, edges with two equivalent S(4)Ba2U3 trigonal bipyramids, and  an edgeedge with one S(1)U4 trigonal pyramid. In the second S site, S(2) is bonded to two equivalent Ba(1), one U(2), and two equivalent U(1) atoms to form distorted SBa2U3 square pyramids that share corners with four equivalent S(4)Ba2U3 trigonal bipyramids, corners with five equivalent S(3)Ba2U3 trigonal bipyramids, corners with four equivalent S(1)U4 trigonal pyramids, edges with two equivalent S(2)Ba2U3 square pyramids,  an edgeedge with one S(4)Ba2U3 trigonal bipyramid, edges with two equivalent S(3)Ba2U3 trigonal bipyramids,  an edgeedge with one S(1)U4 trigonal pyramid, and  a faceface with one S(4)Ba2U3 trigonal bipyramid. In the third S site, S(3) is bonded to two equivalent Ba(1), one U(2), and two equivalent U(1) atoms to form distorted SBa2U3 trigonal bipyramids that share corners with five equivalent S(2)Ba2U3 square pyramids,  a cornercorner with one S(4)Ba2U3 trigonal bipyramid, corners with four equivalent S(3)Ba2U3 trigonal bipyramids, corners with two equivalent S(1)U4 trigonal pyramids, edges with two equivalent S(2)Ba2U3 square pyramids, edges with four equivalent S(4)Ba2U3 trigonal bipyramids, and edges with two equivalent S(1)U4 trigonal pyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1), one U(2), and two equivalent U(1) atoms to form distorted SBa2U3 trigonal bipyramids that share corners with four equivalent S(2)Ba2U3 square pyramids,  a cornercorner with one S(3)Ba2U3 trigonal bipyramid, corners with four equivalent S(4)Ba2U3 trigonal bipyramids, corners with two equivalent S(1)U4 trigonal pyramids,  an edgeedge with one S(2)Ba2U3 square pyramid, edges with four equivalent S(3)Ba2U3 trigonal bipyramids, edges with two equivalent S(1)U4 trigonal pyramids, and  a faceface with one S(2)Ba2U3 square pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent U(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.611
_cell_length_b   8.513
_cell_length_c   11.882
_cell_angle_alpha   89.405
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   769.861
_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  0.055  0.491  0.332  1.0
  Ba  Ba1  1  0.555  0.509  0.168  1.0
  Ba  Ba2  1  0.945  0.509  0.668  1.0
  Ba  Ba3  1  0.445  0.491  0.832  1.0
  U  U4  1  0.018  0.997  0.322  1.0
  U  U5  1  0.518  0.003  0.178  1.0
  U  U6  1  0.982  0.003  0.678  1.0
  U  U7  1  0.482  0.997  0.822  1.0
  U  U8  1  0.064  0.755  0.007  1.0
  U  U9  1  0.564  0.245  0.493  1.0
  U  U10  1  0.936  0.245  0.993  1.0
  U  U11  1  0.436  0.755  0.507  1.0
  S  S12  1  0.658  0.960  0.399  1.0
  S  S13  1  0.158  0.040  0.101  1.0
  S  S14  1  0.342  0.040  0.601  1.0
  S  S15  1  0.842  0.960  0.899  1.0
  S  S16  1  0.451  0.795  0.002  1.0
  S  S17  1  0.951  0.205  0.498  1.0
  S  S18  1  0.549  0.205  0.998  1.0
  S  S19  1  0.049  0.795  0.502  1.0
  S  S20  1  0.842  0.783  0.189  1.0
  S  S21  1  0.342  0.217  0.311  1.0
  S  S22  1  0.158  0.217  0.811  1.0
  S  S23  1  0.658  0.783  0.689  1.0
  S  S24  1  0.312  0.777  0.286  1.0
  S  S25  1  0.812  0.223  0.214  1.0
  S  S26  1  0.688  0.223  0.714  1.0
  S  S27  1  0.188  0.777  0.786  1.0
  S  S28  1  0.176  0.467  0.072  1.0
  S  S29  1  0.676  0.533  0.428  1.0
  S  S30  1  0.824  0.533  0.928  1.0
  S  S31  1  0.324  0.467  0.572  1.0
[/CIF]
.