The compound described by Ba6In5N crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a distorted single-bond geometry to two equivalent In(2), three equivalent In(1), and one N(1) atom. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to six equivalent Ba(1), two equivalent In(1), and two equivalent In(2) atoms. In the second In site, In(2) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent In(1) atoms. N(1) is bonded in an octahedral geometry to six equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba6In5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.590
_cell_length_b   15.590
_cell_length_c   15.590
_cell_angle_alpha   30.867
_cell_angle_beta   30.867
_cell_angle_gamma   30.867
_symmetry_Int_Tables_number   1
_cell_volume   884.631
_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
  Ba  Ba0  1  0.634  0.218  0.753  1.0
  Ba  Ba1  1  0.282  0.866  0.747  1.0
  Ba  Ba2  1  0.866  0.747  0.282  1.0
  Ba  Ba3  1  0.718  0.134  0.253  1.0
  Ba  Ba4  1  0.134  0.253  0.718  1.0
  Ba  Ba5  1  0.253  0.718  0.134  1.0
  Ba  Ba6  1  0.782  0.247  0.366  1.0
  Ba  Ba7  1  0.753  0.634  0.218  1.0
  Ba  Ba8  1  0.366  0.782  0.247  1.0
  Ba  Ba9  1  0.218  0.753  0.634  1.0
  Ba  Ba10  1  0.247  0.366  0.782  1.0
  Ba  Ba11  1  0.747  0.282  0.866  1.0
  In  In12  1  0.537  0.963  0.750  1.0
  In  In13  1  0.194  0.194  0.194  1.0
  In  In14  1  0.806  0.806  0.806  1.0
  In  In15  1  0.750  0.537  0.963  1.0
  In  In16  1  0.963  0.750  0.537  1.0
  In  In17  1  0.694  0.694  0.694  1.0
  In  In18  1  0.463  0.037  0.250  1.0
  In  In19  1  0.037  0.250  0.463  1.0
  In  In20  1  0.250  0.463  0.037  1.0
  In  In21  1  0.306  0.306  0.306  1.0
  N  N22  1  0.000  0.000  0.000  1.0
  N  N23  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Ba6In5N crystallizes in the trigonal R-3c space group. Ba(1) is bonded in a distorted single-bond geometry to two equivalent In(2), three equivalent In(1), and one N(1) atom. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to six equivalent Ba(1), two equivalent In(1), and two equivalent In(2) atoms. In the second In site, In(2) is bonded in a 9-coordinate geometry to six equivalent Ba(1) and three equivalent In(1) atoms. N(1) is bonded in an octahedral geometry to six equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_Ba6In5N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.590
_cell_length_b   15.590
_cell_length_c   15.590
_cell_angle_alpha   30.867
_cell_angle_beta   30.867
_cell_angle_gamma   30.867
_symmetry_Int_Tables_number   1
_cell_volume   884.631
_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
  Ba  Ba0  1  0.634  0.218  0.753  1.0
  Ba  Ba1  1  0.282  0.866  0.747  1.0
  Ba  Ba2  1  0.866  0.747  0.282  1.0
  Ba  Ba3  1  0.718  0.134  0.253  1.0
  Ba  Ba4  1  0.134  0.253  0.718  1.0
  Ba  Ba5  1  0.253  0.718  0.134  1.0
  Ba  Ba6  1  0.782  0.247  0.366  1.0
  Ba  Ba7  1  0.753  0.634  0.218  1.0
  Ba  Ba8  1  0.366  0.782  0.247  1.0
  Ba  Ba9  1  0.218  0.753  0.634  1.0
  Ba  Ba10  1  0.247  0.366  0.782  1.0
  Ba  Ba11  1  0.747  0.282  0.866  1.0
  In  In12  1  0.537  0.963  0.750  1.0
  In  In13  1  0.194  0.194  0.194  1.0
  In  In14  1  0.806  0.806  0.806  1.0
  In  In15  1  0.750  0.537  0.963  1.0
  In  In16  1  0.963  0.750  0.537  1.0
  In  In17  1  0.694  0.694  0.694  1.0
  In  In18  1  0.463  0.037  0.250  1.0
  In  In19  1  0.037  0.250  0.463  1.0
  In  In20  1  0.250  0.463  0.037  1.0
  In  In21  1  0.306  0.306  0.306  1.0
  N  N22  1  0.000  0.000  0.000  1.0
  N  N23  1  0.500  0.500  0.500  1.0
[/CIF]
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