The material described by ScBr2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal P4_2/mnm space group. Sc(1) is bonded to six equivalent Br(1) atoms to form a mixture of corner and edge-sharing ScBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. Br(1) is bonded in a distorted T-shaped geometry to three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_ScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.720
_cell_length_b   6.720
_cell_length_c   3.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   169.610
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  Br  Br2  1  0.290  0.290  0.000  1.0
  Br  Br3  1  0.710  0.710  0.000  1.0
  Br  Br4  1  0.790  0.210  0.500  1.0
  Br  Br5  1  0.210  0.790  0.500  1.0
[/CIF]
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The material described by ScBr2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal P4_2/mnm space group. Sc(1) is bonded to six equivalent Br(1) atoms to form a mixture of corner and edge-sharing ScBr6 octahedra. The corner-sharing octahedral tilt angles are 43°. Br(1) is bonded in a distorted T-shaped geometry to three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_ScBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.720
_cell_length_b   6.720
_cell_length_c   3.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   169.610
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  Sc  Sc1  1  0.500  0.500  0.500  1.0
  Br  Br2  1  0.290  0.290  0.000  1.0
  Br  Br3  1  0.710  0.710  0.000  1.0
  Br  Br4  1  0.790  0.210  0.500  1.0
  Br  Br5  1  0.210  0.790  0.500  1.0
[/CIF]
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