U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr2ZrTiO6 by Materials Project
Abstract
SrTiO3(SrZrO3) crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.09 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Zr–O bond lengths are 2.11 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. 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 distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom.
- Publication Date:
- Other Number(s):
- mp-1080028
- 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-Zr; Sr2ZrTiO6; crystal structure
- OSTI Identifier:
- 1698717
- DOI:
- https://doi.org/10.17188/1698717
Citation Formats
Materials Data on Sr2ZrTiO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698717.
Materials Data on Sr2ZrTiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1698717
2020.
"Materials Data on Sr2ZrTiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1698717. https://www.osti.gov/servlets/purl/1698717. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1698717,
title = {Materials Data on Sr2ZrTiO6 by Materials Project},
abstractNote = {SrTiO3(SrZrO3) crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–3.09 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Zr–O bond lengths are 2.11 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. 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 distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Zr4+, and one Ti4+ atom.},
doi = {10.17188/1698717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}