Materials Data on Ba2Ti6N2O11 by Materials Project

Abstract

Ba2Ti6N2O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.25 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with three TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with two equivalent TiN3O3 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.04 Å) and one longer (2.07 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.38 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.