U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaTiSe3 by Materials Project
Abstract
BaTiSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent TiSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (3.56 Å) and six longer (3.65 Å) Ba–Se bond lengths. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1079893
- 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; Ba-Se-Ti; BaTiSe3; crystal structure
- OSTI Identifier:
- 1738269
- DOI:
- https://doi.org/10.17188/1738269
Citation Formats
Materials Data on BaTiSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738269.
Materials Data on BaTiSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1738269
2020.
"Materials Data on BaTiSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1738269. https://www.osti.gov/servlets/purl/1738269. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1738269,
title = {Materials Data on BaTiSe3 by Materials Project},
abstractNote = {BaTiSe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent TiSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent TiSe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are six shorter (3.56 Å) and six longer (3.65 Å) Ba–Se bond lengths. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent TiSe6 octahedra. All Ti–Se bond lengths are 2.57 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1738269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}