The material described by Sr3TiN3 crystallizes in the hexagonal P6_3/m space group. Sr(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. Ti(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Sr(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_Sr3TiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.868
_cell_length_b   7.868
_cell_length_c   5.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.004
_symmetry_Int_Tables_number   1
_cell_volume   289.556
_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  0.914  0.641  0.250  1.0
  Sr  Sr1  1  0.727  0.086  0.250  1.0
  Sr  Sr2  1  0.359  0.273  0.250  1.0
  Sr  Sr3  1  0.086  0.359  0.750  1.0
  Sr  Sr4  1  0.273  0.914  0.750  1.0
  Sr  Sr5  1  0.641  0.727  0.750  1.0
  Ti  Ti6  1  0.667  0.333  0.750  1.0
  Ti  Ti7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.883  0.597  0.750  1.0
  N  N9  1  0.714  0.117  0.750  1.0
  N  N10  1  0.403  0.286  0.750  1.0
  N  N11  1  0.117  0.403  0.250  1.0
  N  N12  1  0.286  0.883  0.250  1.0
  N  N13  1  0.597  0.714  0.250  1.0
[/CIF]
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The material described by Sr3TiN3 crystallizes in the hexagonal P6_3/m space group. Sr(1) is bonded to five equivalent N(1) atoms to form a mixture of distorted corner and edge-sharing SrN5 trigonal bipyramids. Ti(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Sr(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_Sr3TiN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.868
_cell_length_b   7.868
_cell_length_c   5.401
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.004
_symmetry_Int_Tables_number   1
_cell_volume   289.556
_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  0.914  0.641  0.250  1.0
  Sr  Sr1  1  0.727  0.086  0.250  1.0
  Sr  Sr2  1  0.359  0.273  0.250  1.0
  Sr  Sr3  1  0.086  0.359  0.750  1.0
  Sr  Sr4  1  0.273  0.914  0.750  1.0
  Sr  Sr5  1  0.641  0.727  0.750  1.0
  Ti  Ti6  1  0.667  0.333  0.750  1.0
  Ti  Ti7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.883  0.597  0.750  1.0
  N  N9  1  0.714  0.117  0.750  1.0
  N  N10  1  0.403  0.286  0.750  1.0
  N  N11  1  0.117  0.403  0.250  1.0
  N  N12  1  0.286  0.883  0.250  1.0
  N  N13  1  0.597  0.714  0.250  1.0
[/CIF]
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