The material structure described by LuPrSe3 crystallizes in the orthorhombic Cmcm space group. Lu(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Lu(1) and two equivalent Pr(1) atoms to form distorted SePr2Lu2 tetrahedra that share corners with four equivalent Se(1)Pr2Lu2 tetrahedra, corners with eight equivalent Se(2)Pr3Lu2 trigonal bipyramids, and edges with six equivalent Se(2)Pr3Lu2 trigonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent Lu(1) and three equivalent Pr(1) atoms to form distorted SePr3Lu2 trigonal bipyramids that share corners with four equivalent Se(1)Pr2Lu2 tetrahedra, corners with nine equivalent Se(2)Pr3Lu2 trigonal bipyramids, edges with three equivalent Se(1)Pr2Lu2 tetrahedra, and edges with six equivalent Se(2)Pr3Lu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrLuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.033
_cell_length_b   6.852
_cell_length_c   9.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.115
_symmetry_Int_Tables_number   1
_cell_volume   262.726
_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
  Pr  Pr0  1  0.748  0.496  0.750  1.0
  Pr  Pr1  1  0.252  0.504  0.250  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.916  0.831  0.250  1.0
  Se  Se5  1  0.084  0.169  0.750  1.0
  Se  Se6  1  0.358  0.716  0.561  1.0
  Se  Se7  1  0.642  0.284  0.439  1.0
  Se  Se8  1  0.358  0.716  0.939  1.0
  Se  Se9  1  0.642  0.284  0.061  1.0
[/CIF]
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The material structure described by LuPrSe3 crystallizes in the orthorhombic Cmcm space group. Lu(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. Pr(1) is bonded in a 8-coordinate geometry to two equivalent Se(1) and six equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Lu(1) and two equivalent Pr(1) atoms to form distorted SePr2Lu2 tetrahedra that share corners with four equivalent Se(1)Pr2Lu2 tetrahedra, corners with eight equivalent Se(2)Pr3Lu2 trigonal bipyramids, and edges with six equivalent Se(2)Pr3Lu2 trigonal bipyramids. In the second Se site, Se(2) is bonded to two equivalent Lu(1) and three equivalent Pr(1) atoms to form distorted SePr3Lu2 trigonal bipyramids that share corners with four equivalent Se(1)Pr2Lu2 tetrahedra, corners with nine equivalent Se(2)Pr3Lu2 trigonal bipyramids, edges with three equivalent Se(1)Pr2Lu2 tetrahedra, and edges with six equivalent Se(2)Pr3Lu2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrLuSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.033
_cell_length_b   6.852
_cell_length_c   9.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.115
_symmetry_Int_Tables_number   1
_cell_volume   262.726
_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
  Pr  Pr0  1  0.748  0.496  0.750  1.0
  Pr  Pr1  1  0.252  0.504  0.250  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.916  0.831  0.250  1.0
  Se  Se5  1  0.084  0.169  0.750  1.0
  Se  Se6  1  0.358  0.716  0.561  1.0
  Se  Se7  1  0.642  0.284  0.439  1.0
  Se  Se8  1  0.358  0.716  0.939  1.0
  Se  Se9  1  0.642  0.284  0.061  1.0
[/CIF]
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