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(1), one N(3), one N(4), two equivalent N(2), one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms. In the second La site, La(2) is bonded in a 12-coordinate geometry to one N(1), one N(3), one N(4), one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and two equivalent O(8) atoms. In the third La site, La(3) is bonded in a 12-coordinate geometry to one N(1), one N(3), one N(4), one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and two equivalent O(8) atoms. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one N(1), one N(3), one N(4), two equivalent N(2), one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(2), one N(3), one N(4), one O(2), and one O(4) atom to form TiN4O2 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 4-29°. In the second Ti site, Ti(2) is bonded to one N(2), one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form TiNO5 octahedra that share corners with two equivalent Ti(1)N4O2 octahedra and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. In the third Ti site, Ti(3) is bonded to one N(1), one N(3), one N(4), one O(2), one O(7), and one O(8) atom to form TiN3O3 octahedra that share corners with two equivalent Ti(4)O6 octahedra and corners with four equivalent Ti(1)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 6-29°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 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 6-24°. There are four inequivalent N sites. In the first N site, N(1) 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(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(4), one Ti(1), and one Ti(2) atom. In the third N site, N(3) 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(3) atom. In the fourth N site, N(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(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(2), and one Ti(4) atom. In the second O site, O(2) 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(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(2), and one Ti(4) atom. In the fourth O site, O(4) is bonded to two equivalent La(2), two equivalent La(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(2), 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(2), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(4), one Ti(3), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent La(2), two equivalent La(3), one Ti(3), and one Ti(4) atom.
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(1), one N(3), one N(4), two equivalent N(2), one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms. The La(1)-N(1) bond length is 2.44 Å. The La(1)-N(3) bond length is 2.45 Å. The La(1)-N(4) bond length is 3.01 Å. There is one shorter (2.79 Å) and one longer (2.81 Å) La(1)-N(2) bond length. The La(1)-O(1) bond length is 3.18 Å. The La(1)-O(2) bond length is 3.13 Å. The La(1)-O(3) bond length is 2.69 Å. The La(1)-O(5) bond length is 2.70 Å. The La(1)-O(6) bond length is 3.22 Å. There is one shorter (2.77 Å) and one longer (2.83 Å) La(1)-O(7) bond length. In the second La site, La(2) is bonded in a 12-coordinate geometry to one N(1), one N(3), one N(4), one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and two equivalent O(8) atoms. The La(2)-N(1) bond length is 2.47 Å. The La(2)-N(3) bond length is 2.48 Å. The La(2)-N(4) bond length is 3.00 Å. The La(2)-O(1) bond length is 3.15 Å. The La(2)-O(2) bond length is 3.10 Å. The La(2)-O(3) bond length is 2.61 Å. The La(2)-O(5) bond length is 2.61 Å. The La(2)-O(6) bond length is 3.15 Å. There is one shorter (2.76 Å) and one longer (2.84 Å) La(2)-O(4) bond length. There is one shorter (2.77 Å) and one longer (2.83 Å) La(2)-O(8) bond length. In the third La site, La(3) is bonded in a 12-coordinate geometry to one N(1), one N(3), one N(4), one O(1), one O(2), one O(3), one O(5), one O(6), two equivalent O(4), and two equivalent O(8) atoms. The La(3)-N(1) bond length is 3.07 Å. The La(3)-N(3) bond length is 3.07 Å. The La(3)-N(4) bond length is 2.53 Å. The La(3)-O(1) bond length is 2.57 Å. The La(3)-O(2) bond length is 2.41 Å. The La(3)-O(3) bond length is 3.11 Å. The La(3)-O(5) bond length is 3.12 Å. The La(3)-O(6) bond length is 2.57 Å. There is one shorter (2.71 Å) and one longer (2.89 Å) La(3)-O(4) bond length. There is one shorter (2.73 Å) and one longer (2.87 Å) La(3)-O(8) bond length. In the fourth La site, La(4) is bonded in a 12-coordinate geometry to one N(1), one N(3), one N(4), two equivalent N(2), one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(7) atoms. The La(4)-N(1) bond length is 3.02 Å. The La(4)-N(3) bond length is 2.99 Å. The La(4)-N(4) bond length is 2.51 Å. There is one shorter (2.76 Å) and one longer (2.84 Å) La(4)-N(2) bond length. The La(4)-O(1) bond length is 2.70 Å. The La(4)-O(2) bond length is 2.39 Å. The La(4)-O(3) bond length is 3.21 Å. The La(4)-O(5) bond length is 3.24 Å. The La(4)-O(6) bond length is 2.67 Å. There is one shorter (2.71 Å) and one longer (2.90 Å) La(4)-O(7) bond length. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(1), one N(2), one N(3), one N(4), one O(2), and one O(4) atom to form TiN4O2 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 4-29°. The Ti(1)-N(1) bond length is 2.11 Å. The Ti(1)-N(2) bond length is 2.05 Å. The Ti(1)-N(3) bond length is 1.97 Å. The Ti(1)-N(4) bond length is 1.96 Å. The Ti(1)-O(2) bond length is 2.10 Å. The Ti(1)-O(4) bond length is 2.02 Å. In the second Ti site, Ti(2) is bonded to one N(2), one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form TiNO5 octahedra that share corners with two equivalent Ti(1)N4O2 octahedra and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-24°. The Ti(2)-N(2) bond length is 1.85 Å. The Ti(2)-O(1) bond length is 2.07 Å. The Ti(2)-O(3) bond length is 2.02 Å. The Ti(2)-O(4) bond length is 2.10 Å. The Ti(2)-O(5) bond length is 2.05 Å. The Ti(2)-O(6) bond length is 2.04 Å. In the third Ti site, Ti(3) is bonded to one N(1), one N(3), one N(4), one O(2), one O(7), and one O(8) atom to form TiN3O3 octahedra that share corners with two equivalent Ti(4)O6 octahedra and corners with four equivalent Ti(1)N4O2 octahedra. The corner-sharing octahedral tilt angles range from 6-29°. The Ti(3)-N(1) bond length is 1.95 Å. The Ti(3)-N(3) bond length is 2.08 Å. The Ti(3)-N(4) bond length is 1.92 Å. The Ti(3)-O(2) bond length is 2.09 Å. The Ti(3)-O(7) bond length is 2.09 Å. The Ti(3)-O(8) bond length is 2.01 Å. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 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 6-24°. The Ti(4)-O(1) bond length is 1.98 Å. The Ti(4)-O(3) bond length is 1.99 Å. The Ti(4)-O(5) bond length is 1.99 Å. The Ti(4)-O(6) bond length is 2.02 Å. The Ti(4)-O(7) bond length is 1.94 Å. The Ti(4)-O(8) bond length is 1.97 Å. There are four inequivalent N sites. In the first N site, N(1) 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(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(4), one Ti(1), and one Ti(2) atom. In the third N site, N(3) 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(3) atom. In the fourth N site, N(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(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(2), and one Ti(4) atom. In the second O site, O(2) 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(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(2), and one Ti(4) atom. In the fourth O site, O(4) is bonded to two equivalent La(2), two equivalent La(3), one Ti(1), and one Ti(2) atom to form distorted corner-sharing OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Ti(2), 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(2), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(4), one Ti(3), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to two equivalent La(2), two equivalent La(3), one Ti(3), and one Ti(4) atom.