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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaTiNO2 by Materials Project

LaTiO2N is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.53–2.83 Å. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. In the second 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 2.54–2.80 Å. There are a spread of La–O bond distances ranging from 2.42–2.92 Å. There are two inequivalent Ti4+ sites. In the first 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 5–30°. There are a spread of Ti–N bond distances ranging from 1.91–2.03 Å. There are two shorter (2.05 Å) and one longer (2.15 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 5–26°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four La3+ and two Ti4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two La3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiNO2 by Materials Project

LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to three equivalent N3- and eight equivalent O2- atoms. There are one shorter (2.43 Å) and two longer (2.80 Å) La–N bond lengths. There are four shorter (2.62 Å) and four longer (3.02 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. Both Ti–N bond lengths are 2.03 Å. All Ti–O bond lengths are 1.99 Å. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiNO2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTiNO2 by Materials Project

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.

36 MATERIALS SCIENCE↗