U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSrTi2O6 by Materials Project
Abstract
BaSrTi2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.82 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, 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 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227336
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaSrTi2O6; Ba-O-Sr-Ti
- OSTI Identifier:
- 1710951
- DOI:
- https://doi.org/10.17188/1710951
Citation Formats
The Materials Project. Materials Data on BaSrTi2O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1710951.
The Materials Project. Materials Data on BaSrTi2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1710951
The Materials Project. 2020.
"Materials Data on BaSrTi2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1710951. https://www.osti.gov/servlets/purl/1710951. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1710951,
title = {Materials Data on BaSrTi2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrTi2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.82 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, 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 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ 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. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ti4+ atoms.},
doi = {10.17188/1710951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}