Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of La–N bond distances ranging from 2.44–2.81 Å. There are a spread of La–O bond distances ranging from 2.69–2.83 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.61–2.84 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.53 Å. There are a spread of La–O bond distances ranging from 2.41–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to five N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.51–3.02 Å. There are a spread of La–O bond distances ranging from 2.39–2.90 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Ti–N bond distances ranging from 1.96–2.11 Å. There are one shorter (2.02 Å) and one longer (2.10 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 4–24°. The Ti–N bond length is 1.85 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Ti–N bond distances ranging from 1.92–2.08 Å. There are one shorter (2.01 Å) and two longer (2.09 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and two Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and two Ti4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms.