The material structure described by Pu2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form a mixture of distorted face, corner, and edge-sharing PuS8 hexagonal bipyramids. In the second Pu site, Pu(2) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing PuS8 hexagonal bipyramids. In the third Pu site, Pu(3) is bonded to two equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms to form a mixture of distorted face, corner, and edge-sharing PuS8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Pu(1), two equivalent Pu(2), and two equivalent Pu(3) atoms to form SPu5 square pyramids that share corners with five equivalent S(2)Pu6 octahedra, corners with four equivalent S(1)Pu5 square pyramids, corners with four equivalent S(3)Pu5 square pyramids, edges with three equivalent S(2)Pu6 octahedra,  an edgeedge with one S(1)Pu5 square pyramid, edges with four equivalent S(3)Pu5 square pyramids,  a faceface with one S(2)Pu6 octahedra, and  a faceface with one S(1)Pu5 square pyramid. The corner-sharing octahedral tilt angles range from 20-50°. In the second S site, S(2) is bonded to one Pu(2), two equivalent Pu(1), and three equivalent Pu(3) atoms to form distorted SPu6 octahedra that share corners with three equivalent S(2)Pu6 octahedra, corners with five equivalent S(1)Pu5 square pyramids, corners with seven equivalent S(3)Pu5 square pyramids, edges with two equivalent S(2)Pu6 octahedra,  an edgeedge with one S(3)Pu5 square pyramid, edges with three equivalent S(1)Pu5 square pyramids, faces with two equivalent S(2)Pu6 octahedra,  a faceface with one S(1)Pu5 square pyramid, and faces with two equivalent S(3)Pu5 square pyramids. The corner-sharing octahedral tilt angles range from 18-49°. In the third S site, S(3) is bonded to one Pu(1), one Pu(2), and three equivalent Pu(3) atoms to form distorted SPu5 square pyramids that share corners with seven equivalent S(2)Pu6 octahedra, corners with four equivalent S(1)Pu5 square pyramids, corners with five equivalent S(3)Pu5 square pyramids,  an edgeedge with one S(2)Pu6 octahedra, edges with four equivalent S(1)Pu5 square pyramids, faces with two equivalent S(2)Pu6 octahedra, and  a faceface with one S(3)Pu5 square pyramid. The corner-sharing octahedral tilt angles range from 13-53°. is represented by the CIF card [CIF]
data_Pu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.862
_cell_length_b   13.862
_cell_length_c   13.862
_cell_angle_alpha   145.160
_cell_angle_beta   145.160
_cell_angle_gamma   50.096
_symmetry_Int_Tables_number   1
_cell_volume   865.078
_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
  Pu  Pu0  1  0.085  0.585  0.500  1.0
  Pu  Pu1  1  0.875  0.245  0.870  1.0
  Pu  Pu2  1  0.346  0.456  0.380  1.0
  Pu  Pu3  1  0.665  0.665  0.000  1.0
  Pu  Pu4  1  0.375  0.005  0.130  1.0
  Pu  Pu5  1  0.076  0.966  0.620  1.0
  Pu  Pu6  1  0.544  0.924  0.890  1.0
  Pu  Pu7  1  0.995  0.125  0.370  1.0
  Pu  Pu8  1  0.335  0.335  0.000  1.0
  Pu  Pu9  1  0.755  0.625  0.630  1.0
  Pu  Pu10  1  0.034  0.654  0.110  1.0
  Pu  Pu11  1  0.415  0.915  0.500  1.0
  Pu  Pu12  1  0.206  0.596  0.880  1.0
  Pu  Pu13  1  0.674  0.794  0.390  1.0
  Pu  Pu14  1  0.404  0.284  0.610  1.0
  Pu  Pu15  1  0.716  0.326  0.120  1.0
  S  S16  1  0.028  0.924  0.745  1.0
  S  S17  1  0.740  0.491  0.098  1.0
  S  S18  1  0.010  0.608  0.251  1.0
  S  S19  1  0.394  0.642  0.902  1.0
  S  S20  1  0.356  0.759  0.749  1.0
  S  S21  1  0.179  0.283  0.255  1.0
  S  S22  1  0.722  0.967  0.396  1.0
  S  S23  1  0.571  0.326  0.604  1.0
  S  S24  1  0.688  0.597  0.753  1.0
  S  S25  1  0.403  0.156  0.091  1.0
  S  S26  1  0.674  0.278  0.245  1.0
  S  S27  1  0.065  0.312  0.909  1.0
  S  S28  1  0.033  0.429  0.755  1.0
  S  S29  1  0.392  0.644  0.402  1.0
  S  S30  1  0.844  0.935  0.247  1.0
  S  S31  1  0.241  0.990  0.598  1.0
  S  S32  1  0.358  0.260  0.751  1.0
  S  S33  1  0.076  0.821  0.104  1.0
  S  S34  1  0.717  0.972  0.896  1.0
  S  S35  1  0.347  0.938  0.253  1.0
  S  S36  1  0.685  0.094  0.747  1.0
  S  S37  1  0.062  0.315  0.409  1.0
  S  S38  1  0.509  0.606  0.249  1.0
  S  S39  1  0.906  0.653  0.591  1.0
[/CIF]
.
The material structure described by Pu2S3 crystallizes in the tetragonal I-42d space group. There are three inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to two equivalent S(1), two equivalent S(3), and four equivalent S(2) atoms to form a mixture of distorted face, corner, and edge-sharing PuS8 hexagonal bipyramids. In the second Pu site, Pu(2) is bonded to two equivalent S(2), two equivalent S(3), and four equivalent S(1) atoms to form a mixture of distorted face, corner, and edge-sharing PuS8 hexagonal bipyramids. In the third Pu site, Pu(3) is bonded to two equivalent S(1), three equivalent S(2), and three equivalent S(3) atoms to form a mixture of distorted face, corner, and edge-sharing PuS8 hexagonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Pu(1), two equivalent Pu(2), and two equivalent Pu(3) atoms to form SPu5 square pyramids that share corners with five equivalent S(2)Pu6 octahedra, corners with four equivalent S(1)Pu5 square pyramids, corners with four equivalent S(3)Pu5 square pyramids, edges with three equivalent S(2)Pu6 octahedra,  an edgeedge with one S(1)Pu5 square pyramid, edges with four equivalent S(3)Pu5 square pyramids,  a faceface with one S(2)Pu6 octahedra, and  a faceface with one S(1)Pu5 square pyramid. The corner-sharing octahedral tilt angles range from 20-50°. In the second S site, S(2) is bonded to one Pu(2), two equivalent Pu(1), and three equivalent Pu(3) atoms to form distorted SPu6 octahedra that share corners with three equivalent S(2)Pu6 octahedra, corners with five equivalent S(1)Pu5 square pyramids, corners with seven equivalent S(3)Pu5 square pyramids, edges with two equivalent S(2)Pu6 octahedra,  an edgeedge with one S(3)Pu5 square pyramid, edges with three equivalent S(1)Pu5 square pyramids, faces with two equivalent S(2)Pu6 octahedra,  a faceface with one S(1)Pu5 square pyramid, and faces with two equivalent S(3)Pu5 square pyramids. The corner-sharing octahedral tilt angles range from 18-49°. In the third S site, S(3) is bonded to one Pu(1), one Pu(2), and three equivalent Pu(3) atoms to form distorted SPu5 square pyramids that share corners with seven equivalent S(2)Pu6 octahedra, corners with four equivalent S(1)Pu5 square pyramids, corners with five equivalent S(3)Pu5 square pyramids,  an edgeedge with one S(2)Pu6 octahedra, edges with four equivalent S(1)Pu5 square pyramids, faces with two equivalent S(2)Pu6 octahedra, and  a faceface with one S(3)Pu5 square pyramid. The corner-sharing octahedral tilt angles range from 13-53°. is represented by the CIF card [CIF]
data_Pu2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.862
_cell_length_b   13.862
_cell_length_c   13.862
_cell_angle_alpha   145.160
_cell_angle_beta   145.160
_cell_angle_gamma   50.096
_symmetry_Int_Tables_number   1
_cell_volume   865.078
_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
  Pu  Pu0  1  0.085  0.585  0.500  1.0
  Pu  Pu1  1  0.875  0.245  0.870  1.0
  Pu  Pu2  1  0.346  0.456  0.380  1.0
  Pu  Pu3  1  0.665  0.665  0.000  1.0
  Pu  Pu4  1  0.375  0.005  0.130  1.0
  Pu  Pu5  1  0.076  0.966  0.620  1.0
  Pu  Pu6  1  0.544  0.924  0.890  1.0
  Pu  Pu7  1  0.995  0.125  0.370  1.0
  Pu  Pu8  1  0.335  0.335  0.000  1.0
  Pu  Pu9  1  0.755  0.625  0.630  1.0
  Pu  Pu10  1  0.034  0.654  0.110  1.0
  Pu  Pu11  1  0.415  0.915  0.500  1.0
  Pu  Pu12  1  0.206  0.596  0.880  1.0
  Pu  Pu13  1  0.674  0.794  0.390  1.0
  Pu  Pu14  1  0.404  0.284  0.610  1.0
  Pu  Pu15  1  0.716  0.326  0.120  1.0
  S  S16  1  0.028  0.924  0.745  1.0
  S  S17  1  0.740  0.491  0.098  1.0
  S  S18  1  0.010  0.608  0.251  1.0
  S  S19  1  0.394  0.642  0.902  1.0
  S  S20  1  0.356  0.759  0.749  1.0
  S  S21  1  0.179  0.283  0.255  1.0
  S  S22  1  0.722  0.967  0.396  1.0
  S  S23  1  0.571  0.326  0.604  1.0
  S  S24  1  0.688  0.597  0.753  1.0
  S  S25  1  0.403  0.156  0.091  1.0
  S  S26  1  0.674  0.278  0.245  1.0
  S  S27  1  0.065  0.312  0.909  1.0
  S  S28  1  0.033  0.429  0.755  1.0
  S  S29  1  0.392  0.644  0.402  1.0
  S  S30  1  0.844  0.935  0.247  1.0
  S  S31  1  0.241  0.990  0.598  1.0
  S  S32  1  0.358  0.260  0.751  1.0
  S  S33  1  0.076  0.821  0.104  1.0
  S  S34  1  0.717  0.972  0.896  1.0
  S  S35  1  0.347  0.938  0.253  1.0
  S  S36  1  0.685  0.094  0.747  1.0
  S  S37  1  0.062  0.315  0.409  1.0
  S  S38  1  0.509  0.606  0.249  1.0
  S  S39  1  0.906  0.653  0.591  1.0
[/CIF]
.