The crystal structure described by La3Ti2N3O4 crystallizes in the tetragonal I-4m2 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to four equivalent N(1), four equivalent N(2), and four equivalent O(2) atoms to form LaN8O4 cuboctahedra that share corners with four equivalent La(1)N8O4 cuboctahedra, faces with four equivalent La(1)N8O4 cuboctahedra, and faces with eight equivalent Ti(1)N3O3 octahedra. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. In the third La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. In the fourth La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. Ti(1) is bonded to one N(1), two equivalent N(2), one O(1), and two equivalent O(2) atoms to form TiN3O3 octahedra that share corners with five equivalent Ti(1)N3O3 octahedra and faces with four equivalent La(1)N8O4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms to form distorted NLa4Ti2 octahedra that share corners with six equivalent N(2)La4Ti2 octahedra, corners with six equivalent O(1)La5Ti octahedra, edges with two equivalent N(2)La4Ti2 octahedra, and faces with two equivalent O(1)La5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five La(2,2) and one Ti(1) atom to form distorted OLa5Ti octahedra that share corners with four equivalent O(1)La5Ti octahedra, corners with six equivalent N(2)La4Ti2 octahedra, edges with eight equivalent O(1)La5Ti octahedra, and faces with two equivalent N(2)La4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Ti2N3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.752
_cell_length_b   10.752
_cell_length_c   10.752
_cell_angle_alpha   158.805
_cell_angle_beta   158.805
_cell_angle_gamma   30.151
_symmetry_Int_Tables_number   1
_cell_volume   162.391
_cell_formula_units_Z   1
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
  La  La0  1  0.000  0.000  0.000  1.0
  La  La1  1  0.182  0.182  0.000  1.0
  La  La2  1  0.818  0.818  0.000  1.0
  Ti  Ti3  1  0.407  0.407  0.000  1.0
  Ti  Ti4  1  0.593  0.593  0.000  1.0
  N  N5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.100  0.600  0.500  1.0
  N  N7  1  0.400  0.900  0.500  1.0
  O  O8  1  0.295  0.295  0.000  1.0
  O  O9  1  0.705  0.705  0.000  1.0
  O  O10  1  0.605  0.105  0.500  1.0
  O  O11  1  0.895  0.395  0.500  1.0
[/CIF]
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The crystal structure described by La3Ti2N3O4 crystallizes in the tetragonal I-4m2 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded to four equivalent N(1), four equivalent N(2), and four equivalent O(2) atoms to form LaN8O4 cuboctahedra that share corners with four equivalent La(1)N8O4 cuboctahedra, faces with four equivalent La(1)N8O4 cuboctahedra, and faces with eight equivalent Ti(1)N3O3 octahedra. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. In the third La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. In the fourth La site, La(2) is bonded in a 9-coordinate geometry to two equivalent N(2), two equivalent O(2), and five equivalent O(1) atoms. Ti(1) is bonded to one N(1), two equivalent N(2), one O(1), and two equivalent O(2) atoms to form TiN3O3 octahedra that share corners with five equivalent Ti(1)N3O3 octahedra and faces with four equivalent La(1)N8O4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Ti(1) atoms. In the second N site, N(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms to form distorted NLa4Ti2 octahedra that share corners with six equivalent N(2)La4Ti2 octahedra, corners with six equivalent O(1)La5Ti octahedra, edges with two equivalent N(2)La4Ti2 octahedra, and faces with two equivalent O(1)La5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-58°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five La(2,2) and one Ti(1) atom to form distorted OLa5Ti octahedra that share corners with four equivalent O(1)La5Ti octahedra, corners with six equivalent N(2)La4Ti2 octahedra, edges with eight equivalent O(1)La5Ti octahedra, and faces with two equivalent N(2)La4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Ti2N3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.752
_cell_length_b   10.752
_cell_length_c   10.752
_cell_angle_alpha   158.805
_cell_angle_beta   158.805
_cell_angle_gamma   30.151
_symmetry_Int_Tables_number   1
_cell_volume   162.391
_cell_formula_units_Z   1
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
  La  La0  1  0.000  0.000  0.000  1.0
  La  La1  1  0.182  0.182  0.000  1.0
  La  La2  1  0.818  0.818  0.000  1.0
  Ti  Ti3  1  0.407  0.407  0.000  1.0
  Ti  Ti4  1  0.593  0.593  0.000  1.0
  N  N5  1  0.500  0.500  0.000  1.0
  N  N6  1  0.100  0.600  0.500  1.0
  N  N7  1  0.400  0.900  0.500  1.0
  O  O8  1  0.295  0.295  0.000  1.0
  O  O9  1  0.705  0.705  0.000  1.0
  O  O10  1  0.605  0.105  0.500  1.0
  O  O11  1  0.895  0.395  0.500  1.0
[/CIF]
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