The material described by UCrSe3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Cr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Cr(1) atoms. In the second Se site, Se(2) is bonded to two equivalent U(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SeU2Cr2 trigonal pyramids. is represented by the CIF card [CIF]
data_UCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   7.454
_cell_length_c   9.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   454.953
_cell_formula_units_Z   4
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
  U  U0  1  0.553  0.116  0.750  1.0
  U  U1  1  0.947  0.616  0.750  1.0
  U  U2  1  0.447  0.884  0.250  1.0
  U  U3  1  0.053  0.384  0.250  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.500  0.500  0.500  1.0
  Cr  Cr7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.335  0.179  0.442  1.0
  Se  Se9  1  0.165  0.679  0.058  1.0
  Se  Se10  1  0.665  0.821  0.942  1.0
  Se  Se11  1  0.835  0.321  0.558  1.0
  Se  Se12  1  0.665  0.821  0.558  1.0
  Se  Se13  1  0.835  0.321  0.942  1.0
  Se  Se14  1  0.335  0.179  0.058  1.0
  Se  Se15  1  0.165  0.679  0.442  1.0
  Se  Se16  1  0.358  0.459  0.750  1.0
  Se  Se17  1  0.142  0.959  0.750  1.0
  Se  Se18  1  0.642  0.541  0.250  1.0
  Se  Se19  1  0.858  0.041  0.250  1.0
[/CIF]
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The material described by UCrSe3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent Se(2) and six equivalent Se(1) atoms. Cr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Cr(1) atoms. In the second Se site, Se(2) is bonded to two equivalent U(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SeU2Cr2 trigonal pyramids. is represented by the CIF card [CIF]
data_UCrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.493
_cell_length_b   7.454
_cell_length_c   9.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   454.953
_cell_formula_units_Z   4
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
  U  U0  1  0.553  0.116  0.750  1.0
  U  U1  1  0.947  0.616  0.750  1.0
  U  U2  1  0.447  0.884  0.250  1.0
  U  U3  1  0.053  0.384  0.250  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Cr  Cr6  1  0.500  0.500  0.500  1.0
  Cr  Cr7  1  0.000  0.000  0.000  1.0
  Se  Se8  1  0.335  0.179  0.442  1.0
  Se  Se9  1  0.165  0.679  0.058  1.0
  Se  Se10  1  0.665  0.821  0.942  1.0
  Se  Se11  1  0.835  0.321  0.558  1.0
  Se  Se12  1  0.665  0.821  0.558  1.0
  Se  Se13  1  0.835  0.321  0.942  1.0
  Se  Se14  1  0.335  0.179  0.058  1.0
  Se  Se15  1  0.165  0.679  0.442  1.0
  Se  Se16  1  0.358  0.459  0.750  1.0
  Se  Se17  1  0.142  0.959  0.750  1.0
  Se  Se18  1  0.642  0.541  0.250  1.0
  Se  Se19  1  0.858  0.041  0.250  1.0
[/CIF]
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