The structure described by BaPr2ZnS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent S(2) and eight equivalent S(1) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Zn(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Pr(1), and one Zn(1) atom to form distorted SBa2Pr3Zn octahedra that share corners with four equivalent S(2)Ba2Pr4 octahedra, corners with ten equivalent S(1)Ba2Pr3Zn octahedra, edges with eight equivalent S(1)Ba2Pr3Zn octahedra, faces with two equivalent S(1)Ba2Pr3Zn octahedra, and faces with two equivalent S(2)Ba2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 33-62°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form SBa2Pr4 octahedra that share corners with six equivalent S(2)Ba2Pr4 octahedra, corners with sixteen equivalent S(1)Ba2Pr3Zn octahedra, and faces with eight equivalent S(1)Ba2Pr3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_BaPr2ZnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.884
_cell_length_b   8.884
_cell_length_c   8.884
_cell_angle_alpha   126.763
_cell_angle_beta   126.763
_cell_angle_gamma   78.638
_symmetry_Int_Tables_number   1
_cell_volume   435.536
_cell_formula_units_Z   2
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  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Pr  Pr2  1  0.338  0.162  0.500  1.0
  Pr  Pr3  1  0.162  0.662  0.824  1.0
  Pr  Pr4  1  0.838  0.338  0.176  1.0
  Pr  Pr5  1  0.662  0.838  0.500  1.0
  Zn  Zn6  1  0.750  0.250  0.500  1.0
  Zn  Zn7  1  0.250  0.750  0.500  1.0
  S  S8  1  0.486  0.986  0.203  1.0
  S  S9  1  0.217  0.717  0.203  1.0
  S  S10  1  0.514  0.014  0.797  1.0
  S  S11  1  0.014  0.217  0.500  1.0
  S  S12  1  0.717  0.514  0.500  1.0
  S  S13  1  0.986  0.783  0.500  1.0
  S  S14  1  0.283  0.486  0.500  1.0
  S  S15  1  0.783  0.283  0.797  1.0
  S  S16  1  0.500  0.500  0.000  1.0
  S  S17  1  0.000  0.000  0.000  1.0
[/CIF]
.
The structure described by BaPr2ZnS5 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent S(2) and eight equivalent S(1) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Zn(1) is bonded in a distorted tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1), three equivalent Pr(1), and one Zn(1) atom to form distorted SBa2Pr3Zn octahedra that share corners with four equivalent S(2)Ba2Pr4 octahedra, corners with ten equivalent S(1)Ba2Pr3Zn octahedra, edges with eight equivalent S(1)Ba2Pr3Zn octahedra, faces with two equivalent S(1)Ba2Pr3Zn octahedra, and faces with two equivalent S(2)Ba2Pr4 octahedra. The corner-sharing octahedral tilt angles range from 33-62°. In the second S site, S(2) is bonded to two equivalent Ba(1) and four equivalent Pr(1) atoms to form SBa2Pr4 octahedra that share corners with six equivalent S(2)Ba2Pr4 octahedra, corners with sixteen equivalent S(1)Ba2Pr3Zn octahedra, and faces with eight equivalent S(1)Ba2Pr3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_BaPr2ZnS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.884
_cell_length_b   8.884
_cell_length_c   8.884
_cell_angle_alpha   126.763
_cell_angle_beta   126.763
_cell_angle_gamma   78.638
_symmetry_Int_Tables_number   1
_cell_volume   435.536
_cell_formula_units_Z   2
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  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Pr  Pr2  1  0.338  0.162  0.500  1.0
  Pr  Pr3  1  0.162  0.662  0.824  1.0
  Pr  Pr4  1  0.838  0.338  0.176  1.0
  Pr  Pr5  1  0.662  0.838  0.500  1.0
  Zn  Zn6  1  0.750  0.250  0.500  1.0
  Zn  Zn7  1  0.250  0.750  0.500  1.0
  S  S8  1  0.486  0.986  0.203  1.0
  S  S9  1  0.217  0.717  0.203  1.0
  S  S10  1  0.514  0.014  0.797  1.0
  S  S11  1  0.014  0.217  0.500  1.0
  S  S12  1  0.717  0.514  0.500  1.0
  S  S13  1  0.986  0.783  0.500  1.0
  S  S14  1  0.283  0.486  0.500  1.0
  S  S15  1  0.783  0.283  0.797  1.0
  S  S16  1  0.500  0.500  0.000  1.0
  S  S17  1  0.000  0.000  0.000  1.0
[/CIF]
.