DOI: 10.17188/1290043
title: Materials Data on Ba2Ti6N2O11 by Materials Project

description: Ba2Ti6N2O11 crystallizes in the monoclinic Cm 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 two N3- and nine O2- atoms. There are one shorter (3.25 Å) and one longer (3.36 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.75–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one N3- and ten O2- atoms. The Ba–N bond length is 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.27 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 TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ti–O bond distances ranging from 1.78–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with three TiO6 octahedra and edges with five TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There is one shorter (1.91 Å) and two longer (2.00 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.92–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and edges with five TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ti–O bond distances ranging from 1.80–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 25°. The Ti–N bond length is 2.08 Å. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are two shorter (1.99 Å) and one longer (2.02 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the second N3- site, N3- is bonded in a T-shaped geometry to two Ba2+ and three 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 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees 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 to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like 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.