Title: 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 11-coordinate geometry to one N3- and ten O2- atoms. The Sr–N bond length is 3.20 Å. There are a spread of Sr–O bond distances ranging from 2.59–3.19 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 2.64–2.71 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form TiN2O4 octahedra that share corners with four TiO6 octahedra and edges with three TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. Both Ti–N bond lengths are 1.97 Å. There are a spread of Ti–O bond distances ranging from 1.88–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedral tilt angles are 33°. Both Ti–N bond lengths are 2.02 Å. There are a spread of Ti–O bond distances rangingmore » from 1.87–2.31 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiN2O4 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Ti–O bond distances ranging from 1.79–2.18 Å. In the fourth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form TiN2O4 octahedra that share corners with three TiO6 octahedra and edges with four TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There is one shorter (1.90 Å) and one longer (2.03 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.94–2.29 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Ti–N bond length is 2.10 Å. There are a spread of Ti–O bond distances ranging from 1.79–2.42 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiN2O4 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 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 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-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 in a 4-coordinate geometry to one Sr2+ and four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to 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 distorted T-shaped geometry to one Sr2+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two 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 4-coordinate geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ and two Ti4+ atoms.« less

Publication Date:

2020-05-02

Other Number(s):

mp-755353

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; N-O-Sr-Ti; Sr2Ti6N2O11; crystal structure

OSTI Identifier:

1289914

DOI:

https://doi.org/10.17188/1289914