Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La3+ is bonded to four equivalent N3- and seven O2- atoms to form distorted LaN4O7 cuboctahedra that share corners with ten equivalent LaN4O7 cuboctahedra, edges with two equivalent LaN4O7 cuboctahedra, edges with two equivalent TiN2O4 octahedra, faces with four equivalent LaN4O7 cuboctahedra, and faces with six equivalent TiN2O4 octahedra. All La–N bond lengths are 2.84 Å. There are a spread of La–O bond distances ranging from 2.58–2.82 Å. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form TiN2O4 octahedra that share corners with six equivalent TiN2O4 octahedra, edges with two equivalent LaN4O7 cuboctahedra, and faces with six equivalent LaN4O7 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Ti–N bond lengths are 1.93 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) Ti–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms.