The material structure described by Ba3Nb3N5 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 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one N(2), one N(3), one N(5), and two equivalent N(1) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(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 NbN4 trigonal pyramids. In the second Nb site, Nb(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 NbN4 tetrahedra. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing NbN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(1), one Nb(2), and one Nb(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Nb(2), and one Nb(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Nb(1) atoms. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Nb(3), and two equivalent Nb(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(3) atom. is represented by the CIF file [CIF]
data_Ba3Nb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.094
_cell_length_b   8.463
_cell_length_c   9.297
_cell_angle_alpha   111.029
_cell_angle_beta   101.023
_cell_angle_gamma   102.373
_symmetry_Int_Tables_number   1
_cell_volume   417.819
_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  0.760  0.438  0.606  1.0
  Ba  Ba1  1  0.240  0.562  0.394  1.0
  Ba  Ba2  1  0.640  0.823  0.910  1.0
  Ba  Ba3  1  0.360  0.177  0.090  1.0
  Ba  Ba4  1  0.699  0.693  0.256  1.0
  Ba  Ba5  1  0.301  0.307  0.744  1.0
  Nb  Nb6  1  0.893  0.311  0.968  1.0
  Nb  Nb7  1  0.107  0.689  0.032  1.0
  Nb  Nb8  1  0.664  0.998  0.633  1.0
  Nb  Nb9  1  0.336  0.002  0.367  1.0
  Nb  Nb10  1  0.078  0.878  0.696  1.0
  Nb  Nb11  1  0.922  0.122  0.304  1.0
  N  N12  1  0.994  0.098  0.819  1.0
  N  N13  1  0.006  0.902  0.181  1.0
  N  N14  1  0.724  0.754  0.574  1.0
  N  N15  1  0.276  0.246  0.426  1.0
  N  N16  1  0.771  0.507  0.936  1.0
  N  N17  1  0.229  0.493  0.064  1.0
  N  N18  1  0.274  0.930  0.548  1.0
  N  N19  1  0.726  0.070  0.452  1.0
  N  N20  1  0.154  0.760  0.850  1.0
  N  N21  1  0.846  0.240  0.150  1.0
[/CIF]
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The material structure described by Ba3Nb3N5 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 5-coordinate geometry to one N(3), one N(4), one N(5), and two equivalent N(2) atoms. In the second Ba site, Ba(2) is bonded in a 2-coordinate geometry to one N(2), one N(3), one N(5), and two equivalent N(1) atoms. In the third Ba site, Ba(3) is bonded in a 5-coordinate geometry to one N(1), one N(2), one N(4), and two equivalent N(3) atoms. There are three inequivalent Nb sites. In the first Nb site, Nb(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 NbN4 trigonal pyramids. In the second Nb site, Nb(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 NbN4 tetrahedra. In the third Nb site, Nb(3) is bonded to one N(1), one N(2), one N(4), and one N(5) atom to form a mixture of distorted corner and edge-sharing NbN4 tetrahedra. There are five inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(1), one Nb(2), and one Nb(3) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Nb(2), and one Nb(3) atom. In the third N site, N(3) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and two equivalent Nb(1) atoms. In the fourth N site, N(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(3), one Nb(3), and two equivalent Nb(2) atoms. In the fifth N site, N(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Nb(1), and one Nb(3) atom. is represented by the CIF file [CIF]
data_Ba3Nb3N5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.094
_cell_length_b   8.463
_cell_length_c   9.297
_cell_angle_alpha   111.029
_cell_angle_beta   101.023
_cell_angle_gamma   102.373
_symmetry_Int_Tables_number   1
_cell_volume   417.819
_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  0.760  0.438  0.606  1.0
  Ba  Ba1  1  0.240  0.562  0.394  1.0
  Ba  Ba2  1  0.640  0.823  0.910  1.0
  Ba  Ba3  1  0.360  0.177  0.090  1.0
  Ba  Ba4  1  0.699  0.693  0.256  1.0
  Ba  Ba5  1  0.301  0.307  0.744  1.0
  Nb  Nb6  1  0.893  0.311  0.968  1.0
  Nb  Nb7  1  0.107  0.689  0.032  1.0
  Nb  Nb8  1  0.664  0.998  0.633  1.0
  Nb  Nb9  1  0.336  0.002  0.367  1.0
  Nb  Nb10  1  0.078  0.878  0.696  1.0
  Nb  Nb11  1  0.922  0.122  0.304  1.0
  N  N12  1  0.994  0.098  0.819  1.0
  N  N13  1  0.006  0.902  0.181  1.0
  N  N14  1  0.724  0.754  0.574  1.0
  N  N15  1  0.276  0.246  0.426  1.0
  N  N16  1  0.771  0.507  0.936  1.0
  N  N17  1  0.229  0.493  0.064  1.0
  N  N18  1  0.274  0.930  0.548  1.0
  N  N19  1  0.726  0.070  0.452  1.0
  N  N20  1  0.154  0.760  0.850  1.0
  N  N21  1  0.846  0.240  0.150  1.0
[/CIF]
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