The material described by Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1,4) is bonded to three equivalent N(1,3) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent I(1) atoms. In the third Ba site, Ba(3) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ba site, Ba(5) is bonded to three equivalent N(1,3) and three equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1,3) is bonded to six equivalent Ba(1,4) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra; corners with three equivalent Br(2)Ba6 octahedra; edges with three equivalent Br(1)Ba6 octahedra; edges with three equivalent Br(2)Ba6 octahedra; and edges with six equivalent N(1,3)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded to three equivalent Ba(2) and three equivalent Ba(3) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra, edges with three equivalent Br(1)Ba6 octahedra, and edges with six equivalent N(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. I(1) is bonded in a 6-coordinate geometry to six equivalent Ba(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ba(1,4) and three equivalent Ba(3) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1,3)Ba6 octahedra; corners with three equivalent N(2)Ba6 octahedra; edges with three equivalent N(1,3)Ba6 octahedra; edges with three equivalent N(2)Ba6 octahedra; and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Br site, Br(2) is bonded to three equivalent Ba(1,4) and three equivalent Ba(5) atoms to form distorted BrBa6 octahedra that share corners with six equivalent N(1,3)Ba6 octahedra; edges with six equivalent N(1,3)Ba6 octahedra; and edges with six equivalent Br(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF card [CIF]
data_Ba10IBr4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.209
_cell_length_b   4.209
_cell_length_c   40.317
_cell_angle_alpha   92.992
_cell_angle_beta   92.992
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   617.376
_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
  Ba  Ba0  1  0.245  0.245  0.734  1.0
  Ba  Ba1  1  0.644  0.644  0.932  1.0
  Ba  Ba2  1  0.047  0.047  0.142  1.0
  Ba  Ba3  1  0.446  0.446  0.339  1.0
  Ba  Ba4  1  0.846  0.846  0.537  1.0
  Ba  Ba5  1  0.554  0.554  0.661  1.0
  Ba  Ba6  1  0.953  0.953  0.858  1.0
  Ba  Ba7  1  0.356  0.356  0.068  1.0
  Ba  Ba8  1  0.755  0.755  0.266  1.0
  Ba  Ba9  1  0.154  0.154  0.463  1.0
  I  I10  1  0.000  0.000  0.000  1.0
  Br  Br11  1  0.401  0.401  0.204  1.0
  Br  Br12  1  0.800  0.800  0.401  1.0
  Br  Br13  1  0.200  0.200  0.599  1.0
  Br  Br14  1  0.599  0.599  0.796  1.0
  N  N15  1  0.899  0.899  0.698  1.0
  N  N16  1  0.298  0.298  0.895  1.0
  N  N17  1  0.702  0.702  0.105  1.0
  N  N18  1  0.101  0.101  0.302  1.0
  N  N19  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1,4) is bonded to three equivalent N(1,3) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to three equivalent N(2) and three equivalent I(1) atoms. In the third Ba site, Ba(3) is bonded to three equivalent N(2) and three equivalent Br(1) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ba site, Ba(5) is bonded to three equivalent N(1,3) and three equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent N sites. In the first N site, N(1,3) is bonded to six equivalent Ba(1,4) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra; corners with three equivalent Br(2)Ba6 octahedra; edges with three equivalent Br(1)Ba6 octahedra; edges with three equivalent Br(2)Ba6 octahedra; and edges with six equivalent N(1,3)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second N site, N(2) is bonded to three equivalent Ba(2) and three equivalent Ba(3) atoms to form NBa6 octahedra that share corners with three equivalent Br(1)Ba6 octahedra, edges with three equivalent Br(1)Ba6 octahedra, and edges with six equivalent N(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. I(1) is bonded in a 6-coordinate geometry to six equivalent Ba(2) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to three equivalent Ba(1,4) and three equivalent Ba(3) atoms to form distorted BrBa6 octahedra that share corners with three equivalent N(1,3)Ba6 octahedra; corners with three equivalent N(2)Ba6 octahedra; edges with three equivalent N(1,3)Ba6 octahedra; edges with three equivalent N(2)Ba6 octahedra; and edges with six equivalent Br(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Br site, Br(2) is bonded to three equivalent Ba(1,4) and three equivalent Ba(5) atoms to form distorted BrBa6 octahedra that share corners with six equivalent N(1,3)Ba6 octahedra; edges with six equivalent N(1,3)Ba6 octahedra; and edges with six equivalent Br(2)Ba6 octahedra. The corner-sharing octahedral tilt angles are 14°. is represented by the CIF card [CIF]
data_Ba10IBr4N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.209
_cell_length_b   4.209
_cell_length_c   40.317
_cell_angle_alpha   92.992
_cell_angle_beta   92.992
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   617.376
_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
  Ba  Ba0  1  0.245  0.245  0.734  1.0
  Ba  Ba1  1  0.644  0.644  0.932  1.0
  Ba  Ba2  1  0.047  0.047  0.142  1.0
  Ba  Ba3  1  0.446  0.446  0.339  1.0
  Ba  Ba4  1  0.846  0.846  0.537  1.0
  Ba  Ba5  1  0.554  0.554  0.661  1.0
  Ba  Ba6  1  0.953  0.953  0.858  1.0
  Ba  Ba7  1  0.356  0.356  0.068  1.0
  Ba  Ba8  1  0.755  0.755  0.266  1.0
  Ba  Ba9  1  0.154  0.154  0.463  1.0
  I  I10  1  0.000  0.000  0.000  1.0
  Br  Br11  1  0.401  0.401  0.204  1.0
  Br  Br12  1  0.800  0.800  0.401  1.0
  Br  Br13  1  0.200  0.200  0.599  1.0
  Br  Br14  1  0.599  0.599  0.796  1.0
  N  N15  1  0.899  0.899  0.698  1.0
  N  N16  1  0.298  0.298  0.895  1.0
  N  N17  1  0.702  0.702  0.105  1.0
  N  N18  1  0.101  0.101  0.302  1.0
  N  N19  1  0.500  0.500  0.500  1.0
[/CIF]
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