The material structure described by CsScBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Sc(1)Br6 octahedra. Sc(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ScBr6 octahedra that share corners with six equivalent Sc(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the third Br site, Br(3) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_CsScBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.519
_cell_length_b   5.523
_cell_length_c   5.524
_cell_angle_alpha   89.990
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.386
_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
  Cs  Cs0  1  0.500  0.999  0.994  1.0
  Sc  Sc1  1  0.000  0.503  0.485  1.0
  Br  Br2  1  0.500  0.504  0.487  1.0
  Br  Br3  1  0.000  0.499  0.986  1.0
  Br  Br4  1  0.000  0.003  0.488  1.0
[/CIF]
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The material structure described by CsScBr3 is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. Cs(1) is bonded to four equivalent Br(1), four equivalent Br(2), and four equivalent Br(3) atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with eight equivalent Sc(1)Br6 octahedra. Sc(1) is bonded to two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form ScBr6 octahedra that share corners with six equivalent Sc(1)Br6 octahedra and faces with eight equivalent Cs(1)Br12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. In the third Br site, Br(3) is bonded in a distorted linear geometry to four equivalent Cs(1) and two equivalent Sc(1) atoms. is represented by the CIF card [CIF]
data_CsScBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.519
_cell_length_b   5.523
_cell_length_c   5.524
_cell_angle_alpha   89.990
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   168.386
_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
  Cs  Cs0  1  0.500  0.999  0.994  1.0
  Sc  Sc1  1  0.000  0.503  0.485  1.0
  Br  Br2  1  0.500  0.504  0.487  1.0
  Br  Br3  1  0.000  0.499  0.986  1.0
  Br  Br4  1  0.000  0.003  0.488  1.0
[/CIF]
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