The material described by Sr4N2IBr crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing SrBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. N(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form NSr6 octahedra that share corners with three equivalent Br(1)Sr6 octahedra, edges with three equivalent Br(1)Sr6 octahedra, and edges with six equivalent N(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°. I(1) is bonded in a 6-coordinate geometry to six equivalent Sr(2) atoms. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent N(1)Sr6 octahedra, edges with six equivalent N(1)Sr6 octahedra, and edges with six equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°. is represented by the CIF file [CIF]
data_Sr4IBrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   3.996
_cell_length_c   15.388
_cell_angle_alpha   82.539
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   210.424
_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
  Sr  Sr0  1  0.615  0.231  0.154  1.0
  Sr  Sr1  1  0.110  0.219  0.671  1.0
  Sr  Sr2  1  0.890  0.781  0.329  1.0
  Sr  Sr3  1  0.385  0.769  0.846  1.0
  I  I4  1  0.500  0.000  0.500  1.0
  Br  Br5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.253  0.506  0.241  1.0
  N  N7  1  0.747  0.494  0.759  1.0
[/CIF]
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The material described by Sr4N2IBr crystallizes in the trigonal R-3m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to three equivalent N(1) and three equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing SrBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. N(1) is bonded to three equivalent Sr(1) and three equivalent Sr(2) atoms to form NSr6 octahedra that share corners with three equivalent Br(1)Sr6 octahedra, edges with three equivalent Br(1)Sr6 octahedra, and edges with six equivalent N(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°. I(1) is bonded in a 6-coordinate geometry to six equivalent Sr(2) atoms. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent N(1)Sr6 octahedra, edges with six equivalent N(1)Sr6 octahedra, and edges with six equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 15°. is represented by the CIF file [CIF]
data_Sr4IBrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.996
_cell_length_b   3.996
_cell_length_c   15.388
_cell_angle_alpha   82.539
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   210.424
_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
  Sr  Sr0  1  0.615  0.231  0.154  1.0
  Sr  Sr1  1  0.110  0.219  0.671  1.0
  Sr  Sr2  1  0.890  0.781  0.329  1.0
  Sr  Sr3  1  0.385  0.769  0.846  1.0
  I  I4  1  0.500  0.000  0.500  1.0
  Br  Br5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.253  0.506  0.241  1.0
  N  N7  1  0.747  0.494  0.759  1.0
[/CIF]
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