Materials Data on Sr2Ti6N2O11 by Materials Project

Abstract

Sr2Ti6N2O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Sr–N bond lengths are 2.63 Å. There are two shorter (2.69 Å) and two longer (2.74 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Sr–N bond lengths are 2.74 Å. There are a spread of Sr–O bond distances ranging from 2.63–3.00 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 TiNO5 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–34°. The Ti–N bond length is 1.89 Å. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.84 Å) and one longer (1.91 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 2.03–2.41 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 TiNO5 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–29°. The Ti–N bond length is 1.86 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate 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 rectangular see-saw-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 in a distorted T-shaped geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. 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 to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Ti4+ atoms.