The structure described by CsScBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Sc(1) is bonded to one Br(3), two equivalent Br(1), and three equivalent Br(2) atoms to form edge-sharing ScBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and three equivalent Sc(1) atoms. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Sc(1) atom. is represented by the CIF file [CIF]
data_CsScBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   9.891
_cell_length_c   16.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   675.338
_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  0.250  0.063  0.170  1.0
  Cs  Cs1  1  0.750  0.937  0.830  1.0
  Cs  Cs2  1  0.250  0.563  0.330  1.0
  Cs  Cs3  1  0.750  0.437  0.670  1.0
  Sc  Sc4  1  0.750  0.128  0.452  1.0
  Sc  Sc5  1  0.250  0.872  0.548  1.0
  Sc  Sc6  1  0.750  0.628  0.048  1.0
  Sc  Sc7  1  0.250  0.372  0.952  1.0
  Br  Br8  1  0.250  0.308  0.499  1.0
  Br  Br9  1  0.750  0.692  0.501  1.0
  Br  Br10  1  0.250  0.808  0.001  1.0
  Br  Br11  1  0.750  0.192  0.999  1.0
  Br  Br12  1  0.750  0.037  0.605  1.0
  Br  Br13  1  0.250  0.963  0.395  1.0
  Br  Br14  1  0.750  0.537  0.895  1.0
  Br  Br15  1  0.250  0.463  0.105  1.0
  Br  Br16  1  0.750  0.257  0.309  1.0
  Br  Br17  1  0.250  0.743  0.691  1.0
  Br  Br18  1  0.750  0.757  0.191  1.0
  Br  Br19  1  0.250  0.243  0.809  1.0
[/CIF]
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The structure described by CsScBr3 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 9-coordinate geometry to two equivalent Br(2), three equivalent Br(1), and four equivalent Br(3) atoms. Sc(1) is bonded to one Br(3), two equivalent Br(1), and three equivalent Br(2) atoms to form edge-sharing ScBr6 octahedra. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Sc(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to two equivalent Cs(1) and three equivalent Sc(1) atoms. In the third Br site, Br(3) is bonded in a 5-coordinate geometry to four equivalent Cs(1) and one Sc(1) atom. is represented by the CIF file [CIF]
data_CsScBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.040
_cell_length_b   9.891
_cell_length_c   16.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   675.338
_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  0.250  0.063  0.170  1.0
  Cs  Cs1  1  0.750  0.937  0.830  1.0
  Cs  Cs2  1  0.250  0.563  0.330  1.0
  Cs  Cs3  1  0.750  0.437  0.670  1.0
  Sc  Sc4  1  0.750  0.128  0.452  1.0
  Sc  Sc5  1  0.250  0.872  0.548  1.0
  Sc  Sc6  1  0.750  0.628  0.048  1.0
  Sc  Sc7  1  0.250  0.372  0.952  1.0
  Br  Br8  1  0.250  0.308  0.499  1.0
  Br  Br9  1  0.750  0.692  0.501  1.0
  Br  Br10  1  0.250  0.808  0.001  1.0
  Br  Br11  1  0.750  0.192  0.999  1.0
  Br  Br12  1  0.750  0.037  0.605  1.0
  Br  Br13  1  0.250  0.963  0.395  1.0
  Br  Br14  1  0.750  0.537  0.895  1.0
  Br  Br15  1  0.250  0.463  0.105  1.0
  Br  Br16  1  0.750  0.257  0.309  1.0
  Br  Br17  1  0.250  0.743  0.691  1.0
  Br  Br18  1  0.750  0.757  0.191  1.0
  Br  Br19  1  0.250  0.243  0.809  1.0
[/CIF]
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