The structure described by Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(6), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(6) atoms. In the fourth Ba site, Ba(4) is bonded to one N(2), one N(4), one N(5), and two equivalent N(3) atoms to form distorted BaN5 square pyramids that share corners with two equivalent Ti(1)N4 tetrahedra, corners with two equivalent Ti(2)N4 tetrahedra,  an edgeedge with one Ba(4)N5 square pyramid, and  an edgeedge with one Ti(1)N4 tetrahedra. In the fifth Ba site, Ba(5) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(5), and two equivalent N(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form TiN4 tetrahedra that share corners with two equivalent Ba(4)N5 square pyramids, corners with two equivalent Ti(2)N4 tetrahedra, and  an edgeedge with one Ba(4)N5 square pyramid. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), one N(5), and one N(6) atom to form TiN4 tetrahedra that share corners with two equivalent Ba(4)N5 square pyramids and corners with two equivalent Ti(1)N4 tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(5), two equivalent Ba(3), and one Ti(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(5), and one Ti(2) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(4), and one Ti(1) atom. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), two equivalent Ba(1), and one Ti(1) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(5), two equivalent Ba(2), one Ti(1), and one Ti(2) atom. In the sixth N site, N(6) is bonded in a distorted bent 150 degrees geometry to one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5(TiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.599
_cell_length_b   9.499
_cell_length_c   9.891
_cell_angle_alpha   106.355
_cell_angle_beta   101.723
_cell_angle_gamma   108.778
_symmetry_Int_Tables_number   1
_cell_volume   532.954
_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  0.577  0.411  0.125  1.0
  Ba  Ba1  1  0.423  0.589  0.875  1.0
  Ba  Ba2  1  0.163  0.865  0.447  1.0
  Ba  Ba3  1  0.837  0.135  0.553  1.0
  Ba  Ba4  1  0.208  0.446  0.396  1.0
  Ba  Ba5  1  0.792  0.554  0.604  1.0
  Ba  Ba6  1  0.036  0.724  0.047  1.0
  Ba  Ba7  1  0.964  0.276  0.953  1.0
  Ba  Ba8  1  0.803  0.016  0.139  1.0
  Ba  Ba9  1  0.197  0.984  0.861  1.0
  Ti  Ti10  1  0.470  0.243  0.709  1.0
  Ti  Ti11  1  0.530  0.757  0.291  1.0
  Ti  Ti12  1  0.447  0.153  0.308  1.0
  Ti  Ti13  1  0.553  0.847  0.692  1.0
  N  N14  1  0.254  0.701  0.668  1.0
  N  N15  1  0.746  0.299  0.332  1.0
  N  N16  1  0.758  0.835  0.848  1.0
  N  N17  1  0.242  0.165  0.152  1.0
  N  N18  1  0.265  0.567  0.174  1.0
  N  N19  1  0.735  0.433  0.826  1.0
  N  N20  1  0.767  0.755  0.207  1.0
  N  N21  1  0.233  0.245  0.793  1.0
  N  N22  1  0.455  0.937  0.272  1.0
  N  N23  1  0.545  0.063  0.728  1.0
  N  N24  1  0.384  0.219  0.498  1.0
  N  N25  1  0.616  0.781  0.502  1.0
[/CIF]
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The structure described by Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), two equivalent N(3), and two equivalent N(4) atoms. In the second Ba site, Ba(2) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(6), and two equivalent N(5) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to one N(2), one N(3), two equivalent N(1), and two equivalent N(6) atoms. In the fourth Ba site, Ba(4) is bonded to one N(2), one N(4), one N(5), and two equivalent N(3) atoms to form distorted BaN5 square pyramids that share corners with two equivalent Ti(1)N4 tetrahedra, corners with two equivalent Ti(2)N4 tetrahedra,  an edgeedge with one Ba(4)N5 square pyramid, and  an edgeedge with one Ti(1)N4 tetrahedra. In the fifth Ba site, Ba(5) is bonded in a 5-coordinate geometry to one N(1), one N(4), one N(5), and two equivalent N(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(3), one N(4), one N(5), and one N(6) atom to form TiN4 tetrahedra that share corners with two equivalent Ba(4)N5 square pyramids, corners with two equivalent Ti(2)N4 tetrahedra, and  an edgeedge with one Ba(4)N5 square pyramid. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), one N(5), and one N(6) atom to form TiN4 tetrahedra that share corners with two equivalent Ba(4)N5 square pyramids and corners with two equivalent Ti(1)N4 tetrahedra. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(5), two equivalent Ba(3), and one Ti(2) atom. In the second N site, N(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(5), and one Ti(2) atom. In the third N site, N(3) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), two equivalent Ba(4), and one Ti(1) atom. In the fourth N site, N(4) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(4), one Ba(5), two equivalent Ba(1), and one Ti(1) atom. In the fifth N site, N(5) is bonded in a 6-coordinate geometry to one Ba(4), one Ba(5), two equivalent Ba(2), one Ti(1), and one Ti(2) atom. In the sixth N site, N(6) is bonded in a distorted bent 150 degrees geometry to one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5(TiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.599
_cell_length_b   9.499
_cell_length_c   9.891
_cell_angle_alpha   106.355
_cell_angle_beta   101.723
_cell_angle_gamma   108.778
_symmetry_Int_Tables_number   1
_cell_volume   532.954
_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  0.577  0.411  0.125  1.0
  Ba  Ba1  1  0.423  0.589  0.875  1.0
  Ba  Ba2  1  0.163  0.865  0.447  1.0
  Ba  Ba3  1  0.837  0.135  0.553  1.0
  Ba  Ba4  1  0.208  0.446  0.396  1.0
  Ba  Ba5  1  0.792  0.554  0.604  1.0
  Ba  Ba6  1  0.036  0.724  0.047  1.0
  Ba  Ba7  1  0.964  0.276  0.953  1.0
  Ba  Ba8  1  0.803  0.016  0.139  1.0
  Ba  Ba9  1  0.197  0.984  0.861  1.0
  Ti  Ti10  1  0.470  0.243  0.709  1.0
  Ti  Ti11  1  0.530  0.757  0.291  1.0
  Ti  Ti12  1  0.447  0.153  0.308  1.0
  Ti  Ti13  1  0.553  0.847  0.692  1.0
  N  N14  1  0.254  0.701  0.668  1.0
  N  N15  1  0.746  0.299  0.332  1.0
  N  N16  1  0.758  0.835  0.848  1.0
  N  N17  1  0.242  0.165  0.152  1.0
  N  N18  1  0.265  0.567  0.174  1.0
  N  N19  1  0.735  0.433  0.826  1.0
  N  N20  1  0.767  0.755  0.207  1.0
  N  N21  1  0.233  0.245  0.793  1.0
  N  N22  1  0.455  0.937  0.272  1.0
  N  N23  1  0.545  0.063  0.728  1.0
  N  N24  1  0.384  0.219  0.498  1.0
  N  N25  1  0.616  0.781  0.502  1.0
[/CIF]
.