The material described by Sr5(TiN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent Ti(1)N4 tetrahedra, corners with two equivalent Sr(2)N5 trigonal bipyramids, edges with two equivalent Ti(1)N4 tetrahedra, and  an edgeedge with one Sr(2)N5 trigonal bipyramid. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Ti(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form TiN4 tetrahedra that share corners with two equivalent Sr(2)N5 trigonal bipyramids,  an edgeedge with one Ti(1)N4 tetrahedra, and edges with two equivalent Sr(2)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ti(1) atom to form a mixture of distorted corner and edge-sharing NSr5Ti octahedra. The corner-sharing octahedral tilt angles range from 28-63°. In the second N site, N(3) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Ti(1) atoms. In the third N site, N(1) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ti(1) atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ti octahedra. The corner-sharing octahedral tilt angles range from 28-63°. is represented by the CIF file [CIF]
data_Sr5(TiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.853
_cell_length_c   13.596
_cell_angle_alpha   89.999
_cell_angle_beta   100.062
_cell_angle_gamma   122.867
_symmetry_Int_Tables_number   1
_cell_volume   483.254
_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
  Sr  Sr0  1  0.078  0.777  0.002  1.0
  Sr  Sr1  1  0.922  0.698  0.498  1.0
  Sr  Sr2  1  0.922  0.223  0.998  1.0
  Sr  Sr3  1  0.078  0.302  0.502  1.0
  Sr  Sr4  1  0.312  0.035  0.722  1.0
  Sr  Sr5  1  0.688  0.723  0.778  1.0
  Sr  Sr6  1  0.688  0.965  0.278  1.0
  Sr  Sr7  1  0.312  0.277  0.222  1.0
  Sr  Sr8  1  0.000  0.356  0.750  1.0
  Sr  Sr9  1  1.000  0.644  0.250  1.0
  Ti  Ti10  1  0.552  0.884  0.571  1.0
  Ti  Ti11  1  0.448  0.333  0.929  1.0
  Ti  Ti12  1  0.448  0.116  0.429  1.0
  Ti  Ti13  1  0.552  0.667  0.071  1.0
  N  N14  1  0.889  0.958  0.624  1.0
  N  N15  1  0.111  0.069  0.876  1.0
  N  N16  1  0.111  0.042  0.376  1.0
  N  N17  1  0.889  0.931  0.124  1.0
  N  N18  1  0.295  0.672  0.644  1.0
  N  N19  1  0.705  0.377  0.856  1.0
  N  N20  1  0.705  0.328  0.356  1.0
  N  N21  1  0.295  0.623  0.144  1.0
  N  N22  1  0.577  0.182  0.574  1.0
  N  N23  1  0.423  0.605  0.926  1.0
  N  N24  1  0.423  0.818  0.426  1.0
  N  N25  1  0.577  0.395  0.074  1.0
[/CIF]
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The material described by Sr5(TiN3)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. In the second Sr site, Sr(2) is bonded to one N(3), two equivalent N(1), and two equivalent N(2) atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent Ti(1)N4 tetrahedra, corners with two equivalent Sr(2)N5 trigonal bipyramids, edges with two equivalent Ti(1)N4 tetrahedra, and  an edgeedge with one Sr(2)N5 trigonal bipyramid. In the third Sr site, Sr(3) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Ti(1) is bonded to one N(1), one N(2), and two equivalent N(3) atoms to form TiN4 tetrahedra that share corners with two equivalent Sr(2)N5 trigonal bipyramids,  an edgeedge with one Ti(1)N4 tetrahedra, and edges with two equivalent Sr(2)N5 trigonal bipyramids. There are three inequivalent N sites. In the first N site, N(2) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ti(1) atom to form a mixture of distorted corner and edge-sharing NSr5Ti octahedra. The corner-sharing octahedral tilt angles range from 28-63°. In the second N site, N(3) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Ti(1) atoms. In the third N site, N(1) is bonded to one Sr(3), two equivalent Sr(1), two equivalent Sr(2), and one Ti(1) atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ti octahedra. The corner-sharing octahedral tilt angles range from 28-63°. is represented by the CIF file [CIF]
data_Sr5(TiN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.853
_cell_length_c   13.596
_cell_angle_alpha   89.999
_cell_angle_beta   100.062
_cell_angle_gamma   122.867
_symmetry_Int_Tables_number   1
_cell_volume   483.254
_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
  Sr  Sr0  1  0.078  0.777  0.002  1.0
  Sr  Sr1  1  0.922  0.698  0.498  1.0
  Sr  Sr2  1  0.922  0.223  0.998  1.0
  Sr  Sr3  1  0.078  0.302  0.502  1.0
  Sr  Sr4  1  0.312  0.035  0.722  1.0
  Sr  Sr5  1  0.688  0.723  0.778  1.0
  Sr  Sr6  1  0.688  0.965  0.278  1.0
  Sr  Sr7  1  0.312  0.277  0.222  1.0
  Sr  Sr8  1  0.000  0.356  0.750  1.0
  Sr  Sr9  1  1.000  0.644  0.250  1.0
  Ti  Ti10  1  0.552  0.884  0.571  1.0
  Ti  Ti11  1  0.448  0.333  0.929  1.0
  Ti  Ti12  1  0.448  0.116  0.429  1.0
  Ti  Ti13  1  0.552  0.667  0.071  1.0
  N  N14  1  0.889  0.958  0.624  1.0
  N  N15  1  0.111  0.069  0.876  1.0
  N  N16  1  0.111  0.042  0.376  1.0
  N  N17  1  0.889  0.931  0.124  1.0
  N  N18  1  0.295  0.672  0.644  1.0
  N  N19  1  0.705  0.377  0.856  1.0
  N  N20  1  0.705  0.328  0.356  1.0
  N  N21  1  0.295  0.623  0.144  1.0
  N  N22  1  0.577  0.182  0.574  1.0
  N  N23  1  0.423  0.605  0.926  1.0
  N  N24  1  0.423  0.818  0.426  1.0
  N  N25  1  0.577  0.395  0.074  1.0
[/CIF]
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