Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to two equivalent N3- and three O2- atoms. Both La–N bond lengths are 2.57 Å. There are one shorter (2.43 Å) and two longer (2.52 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. Both Ti–N bond lengths are 1.94 Å. There are two shorter (2.01 Å) and two longer (2.11 Å) Ti–O bond lengths. N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.