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Title: Materials Data on SrTiO3 by Materials Project

Abstract

SrTiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4651
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; SrTiO3; O-Sr-Ti
OSTI Identifier:
1208312
DOI:
10.17188/1208312

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208312.
Persson, Kristin, & Project, Materials. Materials Data on SrTiO3 by Materials Project. United States. doi:10.17188/1208312.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrTiO3 by Materials Project". United States. doi:10.17188/1208312. https://www.osti.gov/servlets/purl/1208312. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1208312,
title = {Materials Data on SrTiO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrTiO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.91 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1208312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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