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Title: Materials Data on Sr4Ti3O10 by Materials Project

Abstract

Sr4Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.80 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ti octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-31213
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr4Ti3O10; O-Sr-Ti
OSTI Identifier:
1205510
DOI:
10.17188/1205510

Citation Formats

The Materials Project. Materials Data on Sr4Ti3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205510.
The Materials Project. Materials Data on Sr4Ti3O10 by Materials Project. United States. doi:10.17188/1205510.
The Materials Project. 2020. "Materials Data on Sr4Ti3O10 by Materials Project". United States. doi:10.17188/1205510. https://www.osti.gov/servlets/purl/1205510. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205510,
title = {Materials Data on Sr4Ti3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.80 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ti octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms.},
doi = {10.17188/1205510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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