The crystal structure described by Pr4Mn2As5 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to three equivalent As(2) and three equivalent As(3) atoms to form a mixture of edge and corner-sharing PrAs6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Pr site, Pr(2) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form PrAs6 octahedra that share corners with three equivalent Pr(1)As6 octahedra, corners with six equivalent Mn(1)As4 tetrahedra, edges with three equivalent Pr(1)As6 octahedra, edges with six equivalent Pr(2)As6 octahedra, and edges with three equivalent Mn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. Mn(1) is bonded to four equivalent As(1) atoms to form MnAs4 tetrahedra that share corners with six equivalent Pr(2)As6 octahedra, corners with six equivalent Mn(1)As4 tetrahedra, edges with three equivalent Pr(2)As6 octahedra, and edges with three equivalent Mn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-52°. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to three equivalent Pr(2) and four equivalent Mn(1) atoms. In the second As site, As(2) is bonded to three equivalent Pr(1) and three equivalent Pr(2) atoms to form a mixture of edge and corner-sharing AsPr6 octahedra. The corner-sharing octahedra are not tilted. In the third As site, As(3) is bonded to six equivalent Pr(1) atoms to form a mixture of edge and corner-sharing AsPr6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr4Mn2As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.216
_cell_length_b   4.216
_cell_length_c   17.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.605
_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
  Pr  Pr0  1  0.667  0.333  0.899  1.0
  Pr  Pr1  1  0.333  0.667  0.101  1.0
  Pr  Pr2  1  0.000  0.000  0.698  1.0
  Pr  Pr3  1  0.000  0.000  0.302  1.0
  Mn  Mn4  1  0.667  0.333  0.452  1.0
  Mn  Mn5  1  0.333  0.667  0.548  1.0
  As  As6  1  0.667  0.333  0.590  1.0
  As  As7  1  0.333  0.667  0.410  1.0
  As  As8  1  0.667  0.333  0.203  1.0
  As  As9  1  0.333  0.667  0.797  1.0
  As  As10  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Pr4Mn2As5 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to three equivalent As(2) and three equivalent As(3) atoms to form a mixture of edge and corner-sharing PrAs6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Pr site, Pr(2) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form PrAs6 octahedra that share corners with three equivalent Pr(1)As6 octahedra, corners with six equivalent Mn(1)As4 tetrahedra, edges with three equivalent Pr(1)As6 octahedra, edges with six equivalent Pr(2)As6 octahedra, and edges with three equivalent Mn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. Mn(1) is bonded to four equivalent As(1) atoms to form MnAs4 tetrahedra that share corners with six equivalent Pr(2)As6 octahedra, corners with six equivalent Mn(1)As4 tetrahedra, edges with three equivalent Pr(2)As6 octahedra, and edges with three equivalent Mn(1)As4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-52°. There are three inequivalent As sites. In the first As site, As(1) is bonded in a 7-coordinate geometry to three equivalent Pr(2) and four equivalent Mn(1) atoms. In the second As site, As(2) is bonded to three equivalent Pr(1) and three equivalent Pr(2) atoms to form a mixture of edge and corner-sharing AsPr6 octahedra. The corner-sharing octahedra are not tilted. In the third As site, As(3) is bonded to six equivalent Pr(1) atoms to form a mixture of edge and corner-sharing AsPr6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr4Mn2As5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.216
_cell_length_b   4.216
_cell_length_c   17.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.605
_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
  Pr  Pr0  1  0.667  0.333  0.899  1.0
  Pr  Pr1  1  0.333  0.667  0.101  1.0
  Pr  Pr2  1  0.000  0.000  0.698  1.0
  Pr  Pr3  1  0.000  0.000  0.302  1.0
  Mn  Mn4  1  0.667  0.333  0.452  1.0
  Mn  Mn5  1  0.333  0.667  0.548  1.0
  As  As6  1  0.667  0.333  0.590  1.0
  As  As7  1  0.333  0.667  0.410  1.0
  As  As8  1  0.667  0.333  0.203  1.0
  As  As9  1  0.333  0.667  0.797  1.0
  As  As10  1  0.000  0.000  0.000  1.0
[/CIF]
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