U.S. Department of EnergyOffice of Scientific and Technical Information
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 2.74–2.84 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 0–4°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear 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.
- Publication Date:
- Other Number(s):
- mp-551830
- 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; O-Sr-Ti; SrTiO3; crystal structure
- OSTI Identifier:
- 1697899
- DOI:
- https://doi.org/10.17188/1697899
Citation Formats
Materials Data on SrTiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1697899.
Materials Data on SrTiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1697899
2020.
"Materials Data on SrTiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1697899. https://www.osti.gov/servlets/purl/1697899. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1697899,
title = {Materials Data on SrTiO3 by Materials Project},
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 2.74–2.84 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 0–4°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear 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 = {10.17188/1697899},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}