The structure described by CsSmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent Br(2) and six equivalent Br(1) atoms. Sm(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing SmBr6 octahedra. The corner-sharing octahedral tilt angles range from 16-19°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Cs(1) and two equivalent Sm(1) atoms to form a mixture of distorted edge and corner-sharing BrCs3Sm2 trigonal bipyramids. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_CsSmBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.013
_cell_length_b   8.362
_cell_length_c   11.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   780.599
_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
  Cs  Cs0  1  0.029  0.445  0.250  1.0
  Cs  Cs1  1  0.971  0.555  0.750  1.0
  Cs  Cs2  1  0.529  0.055  0.750  1.0
  Cs  Cs3  1  0.471  0.945  0.250  1.0
  Sm  Sm4  1  0.000  0.000  0.000  1.0
  Sm  Sm5  1  0.500  0.500  0.000  1.0
  Sm  Sm6  1  0.000  0.000  0.500  1.0
  Sm  Sm7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.284  0.218  0.024  1.0
  Br  Br9  1  0.716  0.782  0.976  1.0
  Br  Br10  1  0.784  0.282  0.976  1.0
  Br  Br11  1  0.716  0.782  0.524  1.0
  Br  Br12  1  0.216  0.718  0.024  1.0
  Br  Br13  1  0.284  0.218  0.476  1.0
  Br  Br14  1  0.216  0.718  0.476  1.0
  Br  Br15  1  0.784  0.282  0.524  1.0
  Br  Br16  1  0.552  0.500  0.250  1.0
  Br  Br17  1  0.448  0.500  0.750  1.0
  Br  Br18  1  0.052  0.000  0.750  1.0
  Br  Br19  1  0.948  1.000  0.250  1.0
[/CIF]
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The structure described by CsSmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent Br(2) and six equivalent Br(1) atoms. Sm(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form corner-sharing SmBr6 octahedra. The corner-sharing octahedral tilt angles range from 16-19°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Cs(1) and two equivalent Sm(1) atoms to form a mixture of distorted edge and corner-sharing BrCs3Sm2 trigonal bipyramids. In the second Br site, Br(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sm(1) atoms. is represented by the CIF file [CIF]
data_CsSmBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.013
_cell_length_b   8.362
_cell_length_c   11.650
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   780.599
_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
  Cs  Cs0  1  0.029  0.445  0.250  1.0
  Cs  Cs1  1  0.971  0.555  0.750  1.0
  Cs  Cs2  1  0.529  0.055  0.750  1.0
  Cs  Cs3  1  0.471  0.945  0.250  1.0
  Sm  Sm4  1  0.000  0.000  0.000  1.0
  Sm  Sm5  1  0.500  0.500  0.000  1.0
  Sm  Sm6  1  0.000  0.000  0.500  1.0
  Sm  Sm7  1  0.500  0.500  0.500  1.0
  Br  Br8  1  0.284  0.218  0.024  1.0
  Br  Br9  1  0.716  0.782  0.976  1.0
  Br  Br10  1  0.784  0.282  0.976  1.0
  Br  Br11  1  0.716  0.782  0.524  1.0
  Br  Br12  1  0.216  0.718  0.024  1.0
  Br  Br13  1  0.284  0.218  0.476  1.0
  Br  Br14  1  0.216  0.718  0.476  1.0
  Br  Br15  1  0.784  0.282  0.524  1.0
  Br  Br16  1  0.552  0.500  0.250  1.0
  Br  Br17  1  0.448  0.500  0.750  1.0
  Br  Br18  1  0.052  0.000  0.750  1.0
  Br  Br19  1  0.948  1.000  0.250  1.0
[/CIF]
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