The crystal structure described by Ba3In3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing InN4 tetrahedra. In the second In site, In(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing InN4 tetrahedra. In the third In site, In(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing InN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one In(1), one In(2), and one In(3) atom. In the second N site, N(2) is bonded to one Ba(3), two equivalent Ba(1), one In(2), and one In(3) atom to form distorted NBa3In2 trigonal bipyramids that share corners with four equivalent N(3)Ba4In2 octahedra and  an edgeedge with one N(2)Ba3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-71°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent In(1) atoms to form NBa4In2 octahedra that share corners with four equivalent N(2)Ba3In2 trigonal bipyramids and edges with two equivalent N(3)Ba4In2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one In(3), and two equivalent In(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one In(1), and one In(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3In3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.626
_cell_length_b   7.873
_cell_length_c   9.596
_cell_angle_alpha   108.069
_cell_angle_beta   104.140
_cell_angle_gamma   95.047
_symmetry_Int_Tables_number   1
_cell_volume   454.117
_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  0.812  0.413  0.608  1.0
  Ba  Ba1  1  0.188  0.587  0.392  1.0
  Ba  Ba2  1  0.662  0.863  0.874  1.0
  Ba  Ba3  1  0.338  0.137  0.126  1.0
  Ba  Ba4  1  0.658  0.648  0.199  1.0
  Ba  Ba5  1  0.342  0.352  0.801  1.0
  In  In6  1  0.906  0.311  0.970  1.0
  In  In7  1  0.094  0.689  0.030  1.0
  In  In8  1  0.716  0.953  0.563  1.0
  In  In9  1  0.284  0.047  0.437  1.0
  In  In10  1  0.132  0.872  0.718  1.0
  In  In11  1  0.868  0.128  0.282  1.0
  N  N12  1  0.967  0.109  0.775  1.0
  N  N13  1  0.033  0.891  0.225  1.0
  N  N14  1  0.854  0.704  0.517  1.0
  N  N15  1  0.146  0.296  0.483  1.0
  N  N16  1  0.762  0.530  0.902  1.0
  N  N17  1  0.238  0.470  0.098  1.0
  N  N18  1  0.398  0.938  0.620  1.0
  N  N19  1  0.602  0.062  0.380  1.0
  N  N20  1  0.282  0.781  0.903  1.0
  N  N21  1  0.718  0.219  0.097  1.0
[/CIF]
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The crystal structure described by Ba3In3N5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to one N(3), one N(4), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(3), one N(4), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(4), one N(5), and two equivalent N(3) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded to one N(1), one N(5), and two equivalent N(3) atoms to form a mixture of corner and edge-sharing InN4 tetrahedra. In the second In site, In(2) is bonded to one N(1), one N(2), and two equivalent N(4) atoms to form a mixture of distorted corner and edge-sharing InN4 tetrahedra. In the third In site, In(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of corner and edge-sharing InN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one In(1), one In(2), and one In(3) atom. In the second N site, N(2) is bonded to one Ba(3), two equivalent Ba(1), one In(2), and one In(3) atom to form distorted NBa3In2 trigonal bipyramids that share corners with four equivalent N(3)Ba4In2 octahedra and  an edgeedge with one N(2)Ba3In2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-71°. In the third N site, N(3) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent In(1) atoms to form NBa4In2 octahedra that share corners with four equivalent N(2)Ba3In2 trigonal bipyramids and edges with two equivalent N(3)Ba4In2 octahedra. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one In(3), and two equivalent In(2) atoms. In the fifth N site, N(5) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one In(1), and one In(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3In3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.626
_cell_length_b   7.873
_cell_length_c   9.596
_cell_angle_alpha   108.069
_cell_angle_beta   104.140
_cell_angle_gamma   95.047
_symmetry_Int_Tables_number   1
_cell_volume   454.117
_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  0.812  0.413  0.608  1.0
  Ba  Ba1  1  0.188  0.587  0.392  1.0
  Ba  Ba2  1  0.662  0.863  0.874  1.0
  Ba  Ba3  1  0.338  0.137  0.126  1.0
  Ba  Ba4  1  0.658  0.648  0.199  1.0
  Ba  Ba5  1  0.342  0.352  0.801  1.0
  In  In6  1  0.906  0.311  0.970  1.0
  In  In7  1  0.094  0.689  0.030  1.0
  In  In8  1  0.716  0.953  0.563  1.0
  In  In9  1  0.284  0.047  0.437  1.0
  In  In10  1  0.132  0.872  0.718  1.0
  In  In11  1  0.868  0.128  0.282  1.0
  N  N12  1  0.967  0.109  0.775  1.0
  N  N13  1  0.033  0.891  0.225  1.0
  N  N14  1  0.854  0.704  0.517  1.0
  N  N15  1  0.146  0.296  0.483  1.0
  N  N16  1  0.762  0.530  0.902  1.0
  N  N17  1  0.238  0.470  0.098  1.0
  N  N18  1  0.398  0.938  0.620  1.0
  N  N19  1  0.602  0.062  0.380  1.0
  N  N20  1  0.282  0.781  0.903  1.0
  N  N21  1  0.718  0.219  0.097  1.0
[/CIF]
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