DOI: 10.17188/1290033
title: Materials Data on Sr2Ti6N2O11 by Materials Project

description: Sr2Ti6N2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to three N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.95–3.22 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.24 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.76 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–26°. There is one shorter (1.87 Å) and two longer (1.97 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.01–2.35 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 four TiN3O3 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN3O3 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Ti–O bond distances ranging from 1.80–2.18 Å. In the fourth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with three TiNO5 octahedra and edges with four TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.31 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.32 Å. In the sixth Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with four TiN3O3 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. The Ti–N bond length is 1.83 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Sr2+ and two Ti4+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms.