The material described by Sr2BN2Br crystallizes in the trigonal R-3m space group. Sr(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent Br(1) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to three equivalent Sr(1) and one B(1) atom to form NSr3B tetrahedra that share corners with three equivalent Br(1)Sr6 octahedra, corners with seven equivalent N(1)Sr3B tetrahedra, and edges with three equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 25°. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent N(1)Sr3B tetrahedra, edges with six equivalent Br(1)Sr6 octahedra, and edges with six equivalent N(1)Sr3B tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2BBrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   9.213
_cell_angle_alpha   76.986
_cell_angle_beta   76.986
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   132.631
_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  0.752  0.752  0.744  1.0
  Sr  Sr1  1  0.248  0.248  0.256  1.0
  B  B2  1  0.500  0.500  0.500  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.551  0.551  0.348  1.0
  N  N5  1  0.449  0.449  0.652  1.0
[/CIF]
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The material described by Sr2BN2Br crystallizes in the trigonal R-3m space group. Sr(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent Br(1) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to three equivalent Sr(1) and one B(1) atom to form NSr3B tetrahedra that share corners with three equivalent Br(1)Sr6 octahedra, corners with seven equivalent N(1)Sr3B tetrahedra, and edges with three equivalent Br(1)Sr6 octahedra. The corner-sharing octahedral tilt angles are 25°. Br(1) is bonded to six equivalent Sr(1) atoms to form distorted BrSr6 octahedra that share corners with six equivalent N(1)Sr3B tetrahedra, edges with six equivalent Br(1)Sr6 octahedra, and edges with six equivalent N(1)Sr3B tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2BBrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.149
_cell_length_b   4.149
_cell_length_c   9.213
_cell_angle_alpha   76.986
_cell_angle_beta   76.986
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   132.631
_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  0.752  0.752  0.744  1.0
  Sr  Sr1  1  0.248  0.248  0.256  1.0
  B  B2  1  0.500  0.500  0.500  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
  N  N4  1  0.551  0.551  0.348  1.0
  N  N5  1  0.449  0.449  0.652  1.0
[/CIF]
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