DOI: 10.17188/1304296
title: Materials Data on Sr2Ti6N2O11 by Materials Project

description: 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 2.68 Å. There are two shorter (2.65 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form distorted TiNO5 octahedra that share corners with two equivalent TiNO5 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. The Ti–N bond length is 2.14 Å. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the third Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share corners with three TiO6 octahedra and edges with three TiNO5 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. The Ti–N bond length is 1.94 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiNO5 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Ti–O bond distances ranging from 1.76–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.89–2.38 Å. In the sixth 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 16–26°. The Ti–N bond length is 1.87 Å. There are a spread of Ti–O bond distances ranging from 1.89–2.19 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 a cornercorner with one OTi4 trigonal pyramid, 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 2-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 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like 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 distorted OTi4 trigonal pyramids that share corners with two equivalent OTi4 trigonal pyramids, edges with two equivalent NTi4 trigonal pyramids, and edges with two equivalent 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 distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like 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.