The compound described by LaTiO2N crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form TiNO5 octahedra that share corners with two equivalent Ti(3)N3O3 octahedra and corners with four equivalent Ti(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 4-31°. In the second Ti site, Ti(2) is bonded to one N(4), one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form TiNO5 octahedra that share corners with two equivalent Ti(4)N3O3 octahedra and corners with four equivalent Ti(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(3), one O(5), one O(6), and one O(8) atom to form TiN3O3 octahedra that share corners with two equivalent Ti(1)NO5 octahedra and corners with four equivalent Ti(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the fourth Ti site, Ti(4) is bonded to one N(2), one N(3), one N(4), one O(3), one O(5), and one O(6) atom to form TiN3O3 octahedra that share corners with two equivalent Ti(2)NO5 octahedra and corners with four equivalent Ti(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the third N site, N(3) is bonded in a distorted linear geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to two equivalent La(3), two equivalent La(4), one Ti(2), and one Ti(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(2), one Ti(2), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted octahedral geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent La(3), two equivalent La(4), one Ti(1), and one Ti(3) atom. is represented by the CIF card [CIF]
data_LaTiNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.611
_cell_length_b   5.621
_cell_length_c   7.948
_cell_angle_alpha   89.980
_cell_angle_beta   89.922
_cell_angle_gamma   89.276
_symmetry_Int_Tables_number   1
_cell_volume   250.660
_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
  La  La0  1  0.506  0.993  0.262  1.0
  La  La1  1  0.007  0.493  0.263  1.0
  La  La2  1  0.507  0.994  0.745  1.0
  La  La3  1  0.006  0.495  0.745  1.0
  Ti  Ti4  1  0.006  0.996  0.016  1.0
  Ti  Ti5  1  0.505  0.493  0.988  1.0
  Ti  Ti6  1  0.005  0.981  0.501  1.0
  Ti  Ti7  1  0.504  0.512  0.508  1.0
  N  N8  1  0.050  0.953  0.245  1.0
  N  N9  1  0.250  0.752  0.549  1.0
  N  N10  1  0.749  0.750  0.500  1.0
  N  N11  1  0.547  0.448  0.754  1.0
  O  O12  1  0.746  0.754  0.997  1.0
  O  O13  1  0.247  0.252  0.998  1.0
  O  O14  1  0.439  0.555  0.246  1.0
  O  O15  1  0.747  0.254  0.055  1.0
  O  O16  1  0.245  0.254  0.497  1.0
  O  O17  1  0.744  0.251  0.442  1.0
  O  O18  1  0.246  0.753  0.942  1.0
  O  O19  1  0.941  0.066  0.748  1.0
[/CIF]
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The compound described by LaTiO2N crystallizes in the triclinic P1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one O(1), one O(2), one O(4), one O(7), and one O(8) atom to form TiNO5 octahedra that share corners with two equivalent Ti(3)N3O3 octahedra and corners with four equivalent Ti(2)NO5 octahedra. The corner-sharing octahedral tilt angles range from 4-31°. In the second Ti site, Ti(2) is bonded to one N(4), one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form TiNO5 octahedra that share corners with two equivalent Ti(4)N3O3 octahedra and corners with four equivalent Ti(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 4-27°. In the third Ti site, Ti(3) is bonded to one N(1), one N(2), one N(3), one O(5), one O(6), and one O(8) atom to form TiN3O3 octahedra that share corners with two equivalent Ti(1)NO5 octahedra and corners with four equivalent Ti(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the fourth Ti site, Ti(4) is bonded to one N(2), one N(3), one N(4), one O(3), one O(5), and one O(6) atom to form TiN3O3 octahedra that share corners with two equivalent Ti(2)NO5 octahedra and corners with four equivalent Ti(3)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 3-28°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(2), one Ti(1), and one Ti(3) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the third N site, N(3) is bonded in a distorted linear geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the fourth N site, N(4) is bonded in a 4-coordinate geometry to two equivalent La(3), two equivalent La(4), one Ti(2), and one Ti(4) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1), two equivalent La(2), one Ti(2), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted octahedral geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(1), and one Ti(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent La(3), two equivalent La(4), one Ti(1), and one Ti(3) atom. is represented by the CIF card [CIF]
data_LaTiNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.611
_cell_length_b   5.621
_cell_length_c   7.948
_cell_angle_alpha   89.980
_cell_angle_beta   89.922
_cell_angle_gamma   89.276
_symmetry_Int_Tables_number   1
_cell_volume   250.660
_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
  La  La0  1  0.506  0.993  0.262  1.0
  La  La1  1  0.007  0.493  0.263  1.0
  La  La2  1  0.507  0.994  0.745  1.0
  La  La3  1  0.006  0.495  0.745  1.0
  Ti  Ti4  1  0.006  0.996  0.016  1.0
  Ti  Ti5  1  0.505  0.493  0.988  1.0
  Ti  Ti6  1  0.005  0.981  0.501  1.0
  Ti  Ti7  1  0.504  0.512  0.508  1.0
  N  N8  1  0.050  0.953  0.245  1.0
  N  N9  1  0.250  0.752  0.549  1.0
  N  N10  1  0.749  0.750  0.500  1.0
  N  N11  1  0.547  0.448  0.754  1.0
  O  O12  1  0.746  0.754  0.997  1.0
  O  O13  1  0.247  0.252  0.998  1.0
  O  O14  1  0.439  0.555  0.246  1.0
  O  O15  1  0.747  0.254  0.055  1.0
  O  O16  1  0.245  0.254  0.497  1.0
  O  O17  1  0.744  0.251  0.442  1.0
  O  O18  1  0.246  0.753  0.942  1.0
  O  O19  1  0.941  0.066  0.748  1.0
[/CIF]
.