U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Ti by Materials Project
Abstract
K3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ti atoms to form distorted KK4Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with sixteen KK4Ti4 cuboctahedra, edges with four equivalent TiK12 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, and faces with six equivalent KK4Ti4 cuboctahedra. All K–K bond lengths are 4.16 Å. All K–Ti bond lengths are 4.16 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ti atoms to form distorted KK8Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with twenty KK4Ti4 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, faces with four equivalent KK8Ti4 cuboctahedra, and faces with six equivalent TiK12 cuboctahedra. All K–Ti bond lengths are 4.23 Å. Ti is bonded to twelve K atoms to form TiK12 cuboctahedra that share corners with four equivalent TiK12 cuboctahedra, corners with twenty-four KK4Ti4 cuboctahedra, edges with eight equivalent KK4Ti4 cuboctahedra, edges with eight equivalent TiK12 cuboctahedra, faces with four equivalent TiK12 cuboctahedra, and faces with six equivalent KK8Ti4 cuboctahedra.
- Publication Date:
- Other Number(s):
- mp-1185173
- 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; K-Ti; K3Ti; crystal structure
- OSTI Identifier:
- 1651604
- DOI:
- https://doi.org/10.17188/1651604
Citation Formats
Materials Data on K3Ti by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1651604.
Materials Data on K3Ti by Materials Project. United States. doi:https://doi.org/10.17188/1651604
2020.
"Materials Data on K3Ti by Materials Project". United States. doi:https://doi.org/10.17188/1651604. https://www.osti.gov/servlets/purl/1651604. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1651604,
title = {Materials Data on K3Ti by Materials Project},
abstractNote = {K3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ti atoms to form distorted KK4Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with sixteen KK4Ti4 cuboctahedra, edges with four equivalent TiK12 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, and faces with six equivalent KK4Ti4 cuboctahedra. All K–K bond lengths are 4.16 Å. All K–Ti bond lengths are 4.16 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ti atoms to form distorted KK8Ti4 cuboctahedra that share corners with eight equivalent TiK12 cuboctahedra, corners with twenty KK4Ti4 cuboctahedra, edges with sixteen KK4Ti4 cuboctahedra, faces with four equivalent KK8Ti4 cuboctahedra, and faces with six equivalent TiK12 cuboctahedra. All K–Ti bond lengths are 4.23 Å. Ti is bonded to twelve K atoms to form TiK12 cuboctahedra that share corners with four equivalent TiK12 cuboctahedra, corners with twenty-four KK4Ti4 cuboctahedra, edges with eight equivalent KK4Ti4 cuboctahedra, edges with eight equivalent TiK12 cuboctahedra, faces with four equivalent TiK12 cuboctahedra, and faces with six equivalent KK8Ti4 cuboctahedra.},
doi = {10.17188/1651604},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}