The material described by Cs2NpBr6 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Np(1)Br6 octahedra. Np(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form NpBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Cs(1) and one Np(1) atom to form a mixture of distorted corner and edge-sharing BrCs4Np square pyramids. In the second Br site, Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Np(1) atom. is represented by the CIF card [CIF]
data_Cs2NpBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.929
_cell_length_b   7.929
_cell_length_c   7.850
_cell_angle_alpha   60.328
_cell_angle_beta   60.328
_cell_angle_gamma   59.343
_symmetry_Int_Tables_number   1
_cell_volume   348.914
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Np  Np2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.247  0.753  0.753  1.0
  Br  Br4  1  0.753  0.247  0.247  1.0
  Br  Br5  1  0.753  0.247  0.753  1.0
  Br  Br6  1  0.247  0.753  0.247  1.0
  Br  Br7  1  0.247  0.247  0.753  1.0
  Br  Br8  1  0.753  0.753  0.247  1.0
[/CIF]
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The material described by Cs2NpBr6 crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with four equivalent Np(1)Br6 octahedra. Np(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form NpBr6 octahedra that share faces with eight equivalent Cs(1)Br12 cuboctahedra. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded to four equivalent Cs(1) and one Np(1) atom to form a mixture of distorted corner and edge-sharing BrCs4Np square pyramids. In the second Br site, Br(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Np(1) atom. is represented by the CIF card [CIF]
data_Cs2NpBr6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.929
_cell_length_b   7.929
_cell_length_c   7.850
_cell_angle_alpha   60.328
_cell_angle_beta   60.328
_cell_angle_gamma   59.343
_symmetry_Int_Tables_number   1
_cell_volume   348.914
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.250  0.250  0.250  1.0
  Cs  Cs1  1  0.750  0.750  0.750  1.0
  Np  Np2  1  0.000  0.000  0.000  1.0
  Br  Br3  1  0.247  0.753  0.753  1.0
  Br  Br4  1  0.753  0.247  0.247  1.0
  Br  Br5  1  0.753  0.247  0.753  1.0
  Br  Br6  1  0.247  0.753  0.247  1.0
  Br  Br7  1  0.247  0.247  0.753  1.0
  Br  Br8  1  0.753  0.753  0.247  1.0
[/CIF]
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