Materials Data on Ba2Ti6N2O11 by Materials Project

Abstract

Ba2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Ba–N bond length is 3.27 Å. There are a spread of Ba–O bond distances ranging from 2.71–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. There are six 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 TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with two equivalent TiN2O4 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.85–2.28 Å. In the third Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with three TiO6 octahedra and edges with five TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are one shorter (2.00 Å) and one longer (2.01 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with three TiNO5 octahedra and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. The Ti–N bond length is 1.99 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing TiN2O4 octahedra. The corner-sharing octahedral tilt angles are 25°. There are one shorter (2.10 Å) and one longer (2.26 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with four TiO6 octahedra and edges with three TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–24°. The Ti–N bond length is 1.93 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent NTi4 trigonal pyramids and edges with two equivalent OTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear 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 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 to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids and edges with two equivalent NTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms.