The material described by NaTi5(NCl)5 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one Cl(2), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(1) atoms to form distorted NaCl6 pentagonal pyramids that share  a cornercorner with one Ti(4)N4Cl2 octahedra,  a cornercorner with one Ti(5)N4Cl2 octahedra, corners with two equivalent Ti(1)N4Cl2 octahedra, corners with two equivalent Ti(2)N4Cl2 octahedra, corners with two equivalent Ti(3)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(4)N4Cl2 octahedra, and  an edgeedge with one Ti(5)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(2), two equivalent N(3), one Cl(4), and one Cl(5) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(3)N4Cl2 octahedra,  a cornercorner with one Ti(4)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(1)N4Cl2 octahedra,  an edgeedge with one Ti(2)N4Cl2 octahedra,  an edgeedge with one Ti(4)N4Cl2 octahedra, and edges with three equivalent Ti(3)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), one N(4), one N(5), one Cl(2), and one Cl(3) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(3)N4Cl2 octahedra,  a cornercorner with one Ti(5)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(1)N4Cl2 octahedra,  an edgeedge with one Ti(3)N4Cl2 octahedra, edges with two equivalent Ti(4)N4Cl2 octahedra, and edges with two equivalent Ti(5)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), two equivalent N(3), one Cl(3), and one Cl(4) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(1)N4Cl2 octahedra,  a cornercorner with one Ti(2)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(2)N4Cl2 octahedra,  an edgeedge with one Ti(3)N4Cl2 octahedra,  an edgeedge with one Ti(4)N4Cl2 octahedra, and edges with three equivalent Ti(1)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the fourth Ti site, Ti(4) is bonded to one N(1), one N(2), one N(4), one N(5), one Cl(1), and one Cl(5) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(1)N4Cl2 octahedra,  a cornercorner with one Ti(5)N4Cl2 octahedra,  a cornercorner with one Na(1)Cl6 pentagonal pyramid,  an edgeedge with one Ti(1)N4Cl2 octahedra,  an edgeedge with one Ti(3)N4Cl2 octahedra, edges with two equivalent Ti(2)N4Cl2 octahedra, edges with two equivalent Ti(5)N4Cl2 octahedra, and  an edgeedge with one Na(1)Cl6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 12-13°. In the fifth Ti site, Ti(5) is bonded to two equivalent N(4), two equivalent N(5), one Cl(1), and one Cl(2) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(2)N4Cl2 octahedra,  a cornercorner with one Ti(4)N4Cl2 octahedra,  a cornercorner with one Na(1)Cl6 pentagonal pyramid, edges with two equivalent Ti(2)N4Cl2 octahedra, edges with two equivalent Ti(4)N4Cl2 octahedra, edges with two equivalent Ti(5)N4Cl2 octahedra, and  an edgeedge with one Na(1)Cl6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 12-14°. There are five inequivalent N sites. In the first N site, N(1) is bonded in a see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the third N site, N(3) is bonded in a see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(3) atoms. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one Ti(2), one Ti(4), and two equivalent Ti(5) atoms. In the fifth N site, N(5) is bonded in a see-saw-like geometry to one Ti(2), one Ti(4), and two equivalent Ti(5) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ti(4), and one Ti(5) atom. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(2), and one Ti(5) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Ti(2), and one Ti(3) atom. In the fourth Cl site, Cl(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Ti(1), and one Ti(3) atom. In the fifth Cl site, Cl(5) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one Ti(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi5(NCl)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.218
_cell_length_b   9.471
_cell_length_c   12.455
_cell_angle_alpha   69.826
_cell_angle_beta   87.565
_cell_angle_gamma   86.867
_symmetry_Int_Tables_number   1
_cell_volume   576.654
_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
  Na  Na0  1  0.002  0.736  0.744  1.0
  Na  Na1  1  0.998  0.264  0.256  1.0
  Ti  Ti2  1  0.943  0.154  0.922  1.0
  Ti  Ti3  1  0.143  0.753  0.324  1.0
  Ti  Ti4  1  0.541  0.954  0.123  1.0
  Ti  Ti5  1  0.342  0.353  0.725  1.0
  Ti  Ti6  1  0.742  0.556  0.521  1.0
  Ti  Ti7  1  0.857  0.247  0.676  1.0
  Ti  Ti8  1  0.057  0.846  0.078  1.0
  Ti  Ti9  1  0.459  0.046  0.877  1.0
  Ti  Ti10  1  0.258  0.444  0.479  1.0
  Ti  Ti11  1  0.658  0.647  0.275  1.0
  N  N12  1  0.155  0.165  0.784  1.0
  N  N13  1  0.355  0.764  0.185  1.0
  N  N14  1  0.755  0.964  0.984  1.0
  N  N15  1  0.555  0.366  0.585  1.0
  N  N16  1  0.955  0.563  0.385  1.0
  N  N17  1  0.645  0.236  0.815  1.0
  N  N18  1  0.845  0.835  0.216  1.0
  N  N19  1  0.245  0.036  0.016  1.0
  N  N20  1  0.045  0.437  0.615  1.0
  N  N21  1  0.445  0.634  0.415  1.0
  Cl  Cl22  1  0.520  0.614  0.691  1.0
  Cl  Cl23  1  0.921  0.808  0.492  1.0
  Cl  Cl24  1  0.326  0.008  0.292  1.0
  Cl  Cl25  1  0.714  0.212  0.088  1.0
  Cl  Cl26  1  0.119  0.412  0.888  1.0
  Cl  Cl27  1  0.079  0.192  0.508  1.0
  Cl  Cl28  1  0.480  0.386  0.309  1.0
  Cl  Cl29  1  0.881  0.588  0.112  1.0
  Cl  Cl30  1  0.286  0.788  0.912  1.0
  Cl  Cl31  1  0.674  0.992  0.708  1.0
[/CIF]
.
The material described by NaTi5(NCl)5 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one Cl(2), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(1) atoms to form distorted NaCl6 pentagonal pyramids that share  a cornercorner with one Ti(4)N4Cl2 octahedra,  a cornercorner with one Ti(5)N4Cl2 octahedra, corners with two equivalent Ti(1)N4Cl2 octahedra, corners with two equivalent Ti(2)N4Cl2 octahedra, corners with two equivalent Ti(3)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(4)N4Cl2 octahedra, and  an edgeedge with one Ti(5)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 42-60°. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(2), two equivalent N(3), one Cl(4), and one Cl(5) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(3)N4Cl2 octahedra,  a cornercorner with one Ti(4)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(1)N4Cl2 octahedra,  an edgeedge with one Ti(2)N4Cl2 octahedra,  an edgeedge with one Ti(4)N4Cl2 octahedra, and edges with three equivalent Ti(3)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Ti site, Ti(2) is bonded to one N(1), one N(2), one N(4), one N(5), one Cl(2), and one Cl(3) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(3)N4Cl2 octahedra,  a cornercorner with one Ti(5)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(1)N4Cl2 octahedra,  an edgeedge with one Ti(3)N4Cl2 octahedra, edges with two equivalent Ti(4)N4Cl2 octahedra, and edges with two equivalent Ti(5)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 13-14°. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), two equivalent N(3), one Cl(3), and one Cl(4) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(1)N4Cl2 octahedra,  a cornercorner with one Ti(2)N4Cl2 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids,  an edgeedge with one Ti(2)N4Cl2 octahedra,  an edgeedge with one Ti(3)N4Cl2 octahedra,  an edgeedge with one Ti(4)N4Cl2 octahedra, and edges with three equivalent Ti(1)N4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the fourth Ti site, Ti(4) is bonded to one N(1), one N(2), one N(4), one N(5), one Cl(1), and one Cl(5) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(1)N4Cl2 octahedra,  a cornercorner with one Ti(5)N4Cl2 octahedra,  a cornercorner with one Na(1)Cl6 pentagonal pyramid,  an edgeedge with one Ti(1)N4Cl2 octahedra,  an edgeedge with one Ti(3)N4Cl2 octahedra, edges with two equivalent Ti(2)N4Cl2 octahedra, edges with two equivalent Ti(5)N4Cl2 octahedra, and  an edgeedge with one Na(1)Cl6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 12-13°. In the fifth Ti site, Ti(5) is bonded to two equivalent N(4), two equivalent N(5), one Cl(1), and one Cl(2) atom to form distorted TiN4Cl2 octahedra that share  a cornercorner with one Ti(2)N4Cl2 octahedra,  a cornercorner with one Ti(4)N4Cl2 octahedra,  a cornercorner with one Na(1)Cl6 pentagonal pyramid, edges with two equivalent Ti(2)N4Cl2 octahedra, edges with two equivalent Ti(4)N4Cl2 octahedra, edges with two equivalent Ti(5)N4Cl2 octahedra, and  an edgeedge with one Na(1)Cl6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 12-14°. There are five inequivalent N sites. In the first N site, N(1) is bonded in a see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the second N site, N(2) is bonded in a see-saw-like geometry to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom. In the third N site, N(3) is bonded in a see-saw-like geometry to two equivalent Ti(1) and two equivalent Ti(3) atoms. In the fourth N site, N(4) is bonded in a see-saw-like geometry to one Ti(2), one Ti(4), and two equivalent Ti(5) atoms. In the fifth N site, N(5) is bonded in a see-saw-like geometry to one Ti(2), one Ti(4), and two equivalent Ti(5) atoms. There are five inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ti(4), and one Ti(5) atom. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(2), and one Ti(5) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one Na(1), one Ti(2), and one Ti(3) atom. In the fourth Cl site, Cl(4) is bonded in a distorted trigonal planar geometry to one Na(1), one Ti(1), and one Ti(3) atom. In the fifth Cl site, Cl(5) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one Ti(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi5(NCl)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.218
_cell_length_b   9.471
_cell_length_c   12.455
_cell_angle_alpha   69.826
_cell_angle_beta   87.565
_cell_angle_gamma   86.867
_symmetry_Int_Tables_number   1
_cell_volume   576.654
_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
  Na  Na0  1  0.002  0.736  0.744  1.0
  Na  Na1  1  0.998  0.264  0.256  1.0
  Ti  Ti2  1  0.943  0.154  0.922  1.0
  Ti  Ti3  1  0.143  0.753  0.324  1.0
  Ti  Ti4  1  0.541  0.954  0.123  1.0
  Ti  Ti5  1  0.342  0.353  0.725  1.0
  Ti  Ti6  1  0.742  0.556  0.521  1.0
  Ti  Ti7  1  0.857  0.247  0.676  1.0
  Ti  Ti8  1  0.057  0.846  0.078  1.0
  Ti  Ti9  1  0.459  0.046  0.877  1.0
  Ti  Ti10  1  0.258  0.444  0.479  1.0
  Ti  Ti11  1  0.658  0.647  0.275  1.0
  N  N12  1  0.155  0.165  0.784  1.0
  N  N13  1  0.355  0.764  0.185  1.0
  N  N14  1  0.755  0.964  0.984  1.0
  N  N15  1  0.555  0.366  0.585  1.0
  N  N16  1  0.955  0.563  0.385  1.0
  N  N17  1  0.645  0.236  0.815  1.0
  N  N18  1  0.845  0.835  0.216  1.0
  N  N19  1  0.245  0.036  0.016  1.0
  N  N20  1  0.045  0.437  0.615  1.0
  N  N21  1  0.445  0.634  0.415  1.0
  Cl  Cl22  1  0.520  0.614  0.691  1.0
  Cl  Cl23  1  0.921  0.808  0.492  1.0
  Cl  Cl24  1  0.326  0.008  0.292  1.0
  Cl  Cl25  1  0.714  0.212  0.088  1.0
  Cl  Cl26  1  0.119  0.412  0.888  1.0
  Cl  Cl27  1  0.079  0.192  0.508  1.0
  Cl  Cl28  1  0.480  0.386  0.309  1.0
  Cl  Cl29  1  0.881  0.588  0.112  1.0
  Cl  Cl30  1  0.286  0.788  0.912  1.0
  Cl  Cl31  1  0.674  0.992  0.708  1.0
[/CIF]
.