U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti3Bi by Materials Project
Abstract
BiTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Bi atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent BiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Bi4 cuboctahedra, edges with six equivalent BiTi12 cuboctahedra, edges with twelve equivalent TiTi8Bi4 cuboctahedra, faces with four equivalent BiTi12 cuboctahedra, and faces with sixteen TiTi8Bi4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.16 Å. There are two shorter (3.00 Å) and two longer (3.02 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Bi atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent BiTi12 cuboctahedra, corners with fourteen TiTi8Bi4 cuboctahedra, edges with six equivalent BiTi12 cuboctahedra, edges with twelve equivalent TiTi8Bi4 cuboctahedra, faces with four equivalent BiTi12 cuboctahedra, and faces with sixteen TiTi8Bi4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.16 Å. There are two shorter (3.00 Å) and two longer (3.02 Å) Ti–Bi bond lengths. Bi is bonded to twelve Timore »
- Publication Date:
- Other Number(s):
- mp-866201
- 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; Bi-Ti; Ti3Bi; crystal structure
- OSTI Identifier:
- 1311464
- DOI:
- https://doi.org/10.17188/1311464
Citation Formats
Materials Data on Ti3Bi by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311464.
Materials Data on Ti3Bi by Materials Project. United States. doi:https://doi.org/10.17188/1311464
2020.
"Materials Data on Ti3Bi by Materials Project". United States. doi:https://doi.org/10.17188/1311464. https://www.osti.gov/servlets/purl/1311464. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1311464,
title = {Materials Data on Ti3Bi by Materials Project},
abstractNote = {BiTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight equivalent Ti and four equivalent Bi atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent BiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Bi4 cuboctahedra, edges with six equivalent BiTi12 cuboctahedra, edges with twelve equivalent TiTi8Bi4 cuboctahedra, faces with four equivalent BiTi12 cuboctahedra, and faces with sixteen TiTi8Bi4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.16 Å. There are two shorter (3.00 Å) and two longer (3.02 Å) Ti–Bi bond lengths. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Bi atoms to form distorted TiTi8Bi4 cuboctahedra that share corners with four equivalent BiTi12 cuboctahedra, corners with fourteen TiTi8Bi4 cuboctahedra, edges with six equivalent BiTi12 cuboctahedra, edges with twelve equivalent TiTi8Bi4 cuboctahedra, faces with four equivalent BiTi12 cuboctahedra, and faces with sixteen TiTi8Bi4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.16 Å. There are two shorter (3.00 Å) and two longer (3.02 Å) Ti–Bi bond lengths. Bi is bonded to twelve Ti atoms to form BiTi12 cuboctahedra that share corners with six equivalent BiTi12 cuboctahedra, corners with twelve TiTi8Bi4 cuboctahedra, edges with eighteen TiTi8Bi4 cuboctahedra, faces with eight equivalent BiTi12 cuboctahedra, and faces with twelve TiTi8Bi4 cuboctahedra.},
doi = {10.17188/1311464},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}