The compound described by CaU2S5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one S(1), one S(2), one S(3), and four equivalent S(4) atoms to form distorted edge-sharing CaS7 pentagonal bipyramids. 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 Ca(1) and four equivalent U(1) atoms to form SCaU4 square pyramids that share corners with four equivalent S(1)CaU4 square pyramids, corners with four equivalent S(3)CaU4 square pyramids, corners with four equivalent S(4)Ca2U2 tetrahedra,  a cornercorner with one S(2)CaU4 trigonal bipyramid,  an edgeedge with one S(3)CaU4 square pyramid, edges with four equivalent S(4)Ca2U2 tetrahedra, edges with four equivalent S(2)CaU4 trigonal bipyramids, and  a faceface with one S(3)CaU4 square pyramid. In the second S site, S(2) is bonded to one Ca(1) and four equivalent U(1) atoms to form distorted SCaU4 trigonal bipyramids that share  a cornercorner with one S(1)CaU4 square pyramid, corners with five equivalent S(3)CaU4 square pyramids, corners with four equivalent S(4)Ca2U2 tetrahedra, corners with four equivalent S(2)CaU4 trigonal bipyramids, edges with two equivalent S(3)CaU4 square pyramids, edges with four equivalent S(1)CaU4 square pyramids, and edges with four equivalent S(4)Ca2U2 tetrahedra. In the third S site, S(3) is bonded to one Ca(1) and four equivalent U(1) atoms to form SCaU4 square pyramids that share corners with four equivalent S(1)CaU4 square pyramids, corners with eight equivalent S(4)Ca2U2 tetrahedra, corners with five equivalent S(2)CaU4 trigonal bipyramids,  an edgeedge with one S(1)CaU4 square pyramid, edges with two equivalent S(3)CaU4 square pyramids, edges with two equivalent S(4)Ca2U2 tetrahedra, edges with two equivalent S(2)CaU4 trigonal bipyramids, and  a faceface with one S(1)CaU4 square pyramid. In the fourth S site, S(4) is bonded to two equivalent Ca(1) and two equivalent U(1) atoms to form distorted SCa2U2 tetrahedra that share corners with two equivalent S(1)CaU4 square pyramids, corners with four equivalent S(3)CaU4 square pyramids, corners with six equivalent S(4)Ca2U2 tetrahedra, corners with two equivalent S(2)CaU4 trigonal bipyramids,  an edgeedge with one S(3)CaU4 square pyramid, edges with two equivalent S(1)CaU4 square pyramids,  an edgeedge with one S(4)Ca2U2 tetrahedra, and edges with two equivalent S(2)CaU4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.282
_cell_length_b   7.802
_cell_length_c   11.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   673.326
_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
  Ca  Ca0  1  0.572  0.750  0.507  1.0
  Ca  Ca1  1  0.428  0.250  0.493  1.0
  Ca  Ca2  1  0.072  0.250  0.993  1.0
  Ca  Ca3  1  0.928  0.750  0.007  1.0
  U  U4  1  0.512  0.499  0.819  1.0
  U  U5  1  0.488  0.501  0.181  1.0
  U  U6  1  0.012  0.501  0.681  1.0
  U  U7  1  0.488  0.999  0.181  1.0
  U  U8  1  0.988  0.499  0.319  1.0
  U  U9  1  0.512  0.001  0.819  1.0
  U  U10  1  0.988  0.001  0.319  1.0
  U  U11  1  0.012  0.999  0.681  1.0
  S  S12  1  0.795  0.750  0.787  1.0
  S  S13  1  0.205  0.250  0.213  1.0
  S  S14  1  0.295  0.250  0.713  1.0
  S  S15  1  0.705  0.750  0.287  1.0
  S  S16  1  0.323  0.750  0.687  1.0
  S  S17  1  0.677  0.250  0.313  1.0
  S  S18  1  0.823  0.250  0.813  1.0
  S  S19  1  0.177  0.750  0.187  1.0
  S  S20  1  0.976  0.750  0.503  1.0
  S  S21  1  0.024  0.250  0.497  1.0
  S  S22  1  0.476  0.250  0.997  1.0
  S  S23  1  0.524  0.750  0.003  1.0
  S  S24  1  0.667  0.042  0.613  1.0
  S  S25  1  0.333  0.958  0.387  1.0
  S  S26  1  0.167  0.958  0.887  1.0
  S  S27  1  0.333  0.542  0.387  1.0
  S  S28  1  0.833  0.042  0.113  1.0
  S  S29  1  0.667  0.458  0.613  1.0
  S  S30  1  0.833  0.458  0.113  1.0
  S  S31  1  0.167  0.542  0.887  1.0
[/CIF]
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The compound described by CaU2S5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to one S(1), one S(2), one S(3), and four equivalent S(4) atoms to form distorted edge-sharing CaS7 pentagonal bipyramids. 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 Ca(1) and four equivalent U(1) atoms to form SCaU4 square pyramids that share corners with four equivalent S(1)CaU4 square pyramids, corners with four equivalent S(3)CaU4 square pyramids, corners with four equivalent S(4)Ca2U2 tetrahedra,  a cornercorner with one S(2)CaU4 trigonal bipyramid,  an edgeedge with one S(3)CaU4 square pyramid, edges with four equivalent S(4)Ca2U2 tetrahedra, edges with four equivalent S(2)CaU4 trigonal bipyramids, and  a faceface with one S(3)CaU4 square pyramid. In the second S site, S(2) is bonded to one Ca(1) and four equivalent U(1) atoms to form distorted SCaU4 trigonal bipyramids that share  a cornercorner with one S(1)CaU4 square pyramid, corners with five equivalent S(3)CaU4 square pyramids, corners with four equivalent S(4)Ca2U2 tetrahedra, corners with four equivalent S(2)CaU4 trigonal bipyramids, edges with two equivalent S(3)CaU4 square pyramids, edges with four equivalent S(1)CaU4 square pyramids, and edges with four equivalent S(4)Ca2U2 tetrahedra. In the third S site, S(3) is bonded to one Ca(1) and four equivalent U(1) atoms to form SCaU4 square pyramids that share corners with four equivalent S(1)CaU4 square pyramids, corners with eight equivalent S(4)Ca2U2 tetrahedra, corners with five equivalent S(2)CaU4 trigonal bipyramids,  an edgeedge with one S(1)CaU4 square pyramid, edges with two equivalent S(3)CaU4 square pyramids, edges with two equivalent S(4)Ca2U2 tetrahedra, edges with two equivalent S(2)CaU4 trigonal bipyramids, and  a faceface with one S(1)CaU4 square pyramid. In the fourth S site, S(4) is bonded to two equivalent Ca(1) and two equivalent U(1) atoms to form distorted SCa2U2 tetrahedra that share corners with two equivalent S(1)CaU4 square pyramids, corners with four equivalent S(3)CaU4 square pyramids, corners with six equivalent S(4)Ca2U2 tetrahedra, corners with two equivalent S(2)CaU4 trigonal bipyramids,  an edgeedge with one S(3)CaU4 square pyramid, edges with two equivalent S(1)CaU4 square pyramids,  an edgeedge with one S(4)Ca2U2 tetrahedra, and edges with two equivalent S(2)CaU4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaU2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.282
_cell_length_b   7.802
_cell_length_c   11.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   673.326
_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
  Ca  Ca0  1  0.572  0.750  0.507  1.0
  Ca  Ca1  1  0.428  0.250  0.493  1.0
  Ca  Ca2  1  0.072  0.250  0.993  1.0
  Ca  Ca3  1  0.928  0.750  0.007  1.0
  U  U4  1  0.512  0.499  0.819  1.0
  U  U5  1  0.488  0.501  0.181  1.0
  U  U6  1  0.012  0.501  0.681  1.0
  U  U7  1  0.488  0.999  0.181  1.0
  U  U8  1  0.988  0.499  0.319  1.0
  U  U9  1  0.512  0.001  0.819  1.0
  U  U10  1  0.988  0.001  0.319  1.0
  U  U11  1  0.012  0.999  0.681  1.0
  S  S12  1  0.795  0.750  0.787  1.0
  S  S13  1  0.205  0.250  0.213  1.0
  S  S14  1  0.295  0.250  0.713  1.0
  S  S15  1  0.705  0.750  0.287  1.0
  S  S16  1  0.323  0.750  0.687  1.0
  S  S17  1  0.677  0.250  0.313  1.0
  S  S18  1  0.823  0.250  0.813  1.0
  S  S19  1  0.177  0.750  0.187  1.0
  S  S20  1  0.976  0.750  0.503  1.0
  S  S21  1  0.024  0.250  0.497  1.0
  S  S22  1  0.476  0.250  0.997  1.0
  S  S23  1  0.524  0.750  0.003  1.0
  S  S24  1  0.667  0.042  0.613  1.0
  S  S25  1  0.333  0.958  0.387  1.0
  S  S26  1  0.167  0.958  0.887  1.0
  S  S27  1  0.333  0.542  0.387  1.0
  S  S28  1  0.833  0.042  0.113  1.0
  S  S29  1  0.667  0.458  0.613  1.0
  S  S30  1  0.833  0.458  0.113  1.0
  S  S31  1  0.167  0.542  0.887  1.0
[/CIF]
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