The material described by UCrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to two equivalent U(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SU2Cr2 trigonal pyramids. is represented by the CIF file [CIF]
data_UCrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   7.123
_cell_length_c   8.925
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.151
_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  0.951  0.389  0.250  1.0
  U  U1  1  0.451  0.111  0.750  1.0
  U  U2  1  0.549  0.889  0.250  1.0
  U  U3  1  0.049  0.611  0.750  1.0
  Cr  Cr4  1  0.000  0.000  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  0.500  0.500  0.000  1.0
  S  S8  1  0.331  0.818  0.943  1.0
  S  S9  1  0.169  0.318  0.943  1.0
  S  S10  1  0.669  0.182  0.057  1.0
  S  S11  1  0.331  0.818  0.557  1.0
  S  S12  1  0.136  0.042  0.250  1.0
  S  S13  1  0.636  0.458  0.750  1.0
  S  S14  1  0.364  0.542  0.250  1.0
  S  S15  1  0.864  0.958  0.750  1.0
  S  S16  1  0.169  0.318  0.557  1.0
  S  S17  1  0.669  0.182  0.443  1.0
  S  S18  1  0.831  0.682  0.057  1.0
  S  S19  1  0.831  0.682  0.443  1.0
[/CIF]
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The material described by UCrS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. U(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent U(1) and two equivalent Cr(1) atoms. In the second S site, S(2) is bonded to two equivalent U(1) and two equivalent Cr(1) atoms to form distorted corner-sharing SU2Cr2 trigonal pyramids. is represented by the CIF file [CIF]
data_UCrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.200
_cell_length_b   7.123
_cell_length_c   8.925
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   394.151
_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  0.951  0.389  0.250  1.0
  U  U1  1  0.451  0.111  0.750  1.0
  U  U2  1  0.549  0.889  0.250  1.0
  U  U3  1  0.049  0.611  0.750  1.0
  Cr  Cr4  1  0.000  0.000  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  0.500  0.500  0.000  1.0
  S  S8  1  0.331  0.818  0.943  1.0
  S  S9  1  0.169  0.318  0.943  1.0
  S  S10  1  0.669  0.182  0.057  1.0
  S  S11  1  0.331  0.818  0.557  1.0
  S  S12  1  0.136  0.042  0.250  1.0
  S  S13  1  0.636  0.458  0.750  1.0
  S  S14  1  0.364  0.542  0.250  1.0
  S  S15  1  0.864  0.958  0.750  1.0
  S  S16  1  0.169  0.318  0.557  1.0
  S  S17  1  0.669  0.182  0.443  1.0
  S  S18  1  0.831  0.682  0.057  1.0
  S  S19  1  0.831  0.682  0.443  1.0
[/CIF]
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