Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N is Pb(Zr_(1-x)Ti_x)O3-derived structured and 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 10-coordinate geometry to four N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.57–3.06 Å. There are a spread of La–O bond distances ranging from 2.45–2.93 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.60–3.05 Å. There are a spread of La–O bond distances ranging from 2.45–2.95 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.54–2.73 Å. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.53–2.81 Å. There are a spread of La–O bond distances ranging from 2.44–2.87 Å. There are four inequivalent Ti4+ sites. In the first 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 4–31°. The Ti–N bond length is 1.85 Å. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. 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 4–27°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.11 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 3–31°. There are a spread of Ti–N bond distances ranging from 1.91–2.05 Å. There are two shorter (2.05 Å) and one longer (2.15 Å) Ti–O bond lengths. In the fourth 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 3–28°. There are a spread of Ti–N bond distances ranging from 1.93–2.00 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.13 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four La3+ and two Ti4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four La3+ and two Ti4+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the fourth N3- site, N3- is bonded in a 2-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 distorted linear geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four 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 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Ti4+ atoms.