The material described by Sr3(TiN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing TiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second N site, N(2) is bonded to one Sr(2), three equivalent Sr(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner, face, and edge-sharing NSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3(TiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   10.364
_cell_length_c   9.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.884
_cell_formula_units_Z   4
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  0.614  0.158  0.421  1.0
  Sr  Sr1  1  0.886  0.842  0.421  1.0
  Sr  Sr2  1  0.614  0.342  0.079  1.0
  Sr  Sr3  1  0.886  0.658  0.079  1.0
  Sr  Sr4  1  0.386  0.842  0.579  1.0
  Sr  Sr5  1  0.114  0.158  0.579  1.0
  Sr  Sr6  1  0.386  0.658  0.921  1.0
  Sr  Sr7  1  0.114  0.342  0.921  1.0
  Sr  Sr8  1  0.750  0.500  0.398  1.0
  Sr  Sr9  1  0.750  0.000  0.102  1.0
  Sr  Sr10  1  0.250  0.500  0.602  1.0
  Sr  Sr11  1  0.250  0.000  0.898  1.0
  Ti  Ti12  1  0.750  0.500  0.733  1.0
  Ti  Ti13  1  0.750  0.000  0.767  1.0
  Ti  Ti14  1  0.250  0.500  0.267  1.0
  Ti  Ti15  1  0.250  0.000  0.233  1.0
  Ti  Ti16  1  0.631  0.250  0.750  1.0
  Ti  Ti17  1  0.869  0.750  0.750  1.0
  Ti  Ti18  1  0.369  0.750  0.250  1.0
  Ti  Ti19  1  0.131  0.250  0.250  1.0
  N  N20  1  0.828  0.349  0.624  1.0
  N  N21  1  0.672  0.651  0.624  1.0
  N  N22  1  0.828  0.151  0.876  1.0
  N  N23  1  0.672  0.849  0.876  1.0
  N  N24  1  0.172  0.651  0.376  1.0
  N  N25  1  0.328  0.349  0.376  1.0
  N  N26  1  0.172  0.849  0.124  1.0
  N  N27  1  0.328  0.151  0.124  1.0
  N  N28  1  0.505  0.417  0.831  1.0
  N  N29  1  0.995  0.583  0.831  1.0
  N  N30  1  0.505  0.083  0.669  1.0
  N  N31  1  0.995  0.917  0.669  1.0
  N  N32  1  0.495  0.583  0.169  1.0
  N  N33  1  0.005  0.417  0.169  1.0
  N  N34  1  0.495  0.917  0.331  1.0
  N  N35  1  0.005  0.083  0.331  1.0
[/CIF]
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The material described by Sr3(TiN2)2 crystallizes in the orthorhombic Pnna space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to two equivalent N(1) and three equivalent N(2) atoms. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to two equivalent N(2) and four equivalent N(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form edge-sharing TiN4 tetrahedra. In the second Ti site, Ti(2) is bonded to two equivalent N(1) and two equivalent N(2) atoms to form distorted edge-sharing TiN4 tetrahedra. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ti(1), and one Ti(2) atom. In the second N site, N(2) is bonded to one Sr(2), three equivalent Sr(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner, face, and edge-sharing NSr4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 44-64°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3(TiN2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.110
_cell_length_b   10.364
_cell_length_c   9.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   620.884
_cell_formula_units_Z   4
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  0.614  0.158  0.421  1.0
  Sr  Sr1  1  0.886  0.842  0.421  1.0
  Sr  Sr2  1  0.614  0.342  0.079  1.0
  Sr  Sr3  1  0.886  0.658  0.079  1.0
  Sr  Sr4  1  0.386  0.842  0.579  1.0
  Sr  Sr5  1  0.114  0.158  0.579  1.0
  Sr  Sr6  1  0.386  0.658  0.921  1.0
  Sr  Sr7  1  0.114  0.342  0.921  1.0
  Sr  Sr8  1  0.750  0.500  0.398  1.0
  Sr  Sr9  1  0.750  0.000  0.102  1.0
  Sr  Sr10  1  0.250  0.500  0.602  1.0
  Sr  Sr11  1  0.250  0.000  0.898  1.0
  Ti  Ti12  1  0.750  0.500  0.733  1.0
  Ti  Ti13  1  0.750  0.000  0.767  1.0
  Ti  Ti14  1  0.250  0.500  0.267  1.0
  Ti  Ti15  1  0.250  0.000  0.233  1.0
  Ti  Ti16  1  0.631  0.250  0.750  1.0
  Ti  Ti17  1  0.869  0.750  0.750  1.0
  Ti  Ti18  1  0.369  0.750  0.250  1.0
  Ti  Ti19  1  0.131  0.250  0.250  1.0
  N  N20  1  0.828  0.349  0.624  1.0
  N  N21  1  0.672  0.651  0.624  1.0
  N  N22  1  0.828  0.151  0.876  1.0
  N  N23  1  0.672  0.849  0.876  1.0
  N  N24  1  0.172  0.651  0.376  1.0
  N  N25  1  0.328  0.349  0.376  1.0
  N  N26  1  0.172  0.849  0.124  1.0
  N  N27  1  0.328  0.151  0.124  1.0
  N  N28  1  0.505  0.417  0.831  1.0
  N  N29  1  0.995  0.583  0.831  1.0
  N  N30  1  0.505  0.083  0.669  1.0
  N  N31  1  0.995  0.917  0.669  1.0
  N  N32  1  0.495  0.583  0.169  1.0
  N  N33  1  0.005  0.417  0.169  1.0
  N  N34  1  0.495  0.917  0.331  1.0
  N  N35  1  0.005  0.083  0.331  1.0
[/CIF]
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