U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HfTi3 by Materials Project
Abstract
HfTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Ti atoms to form HfTi12 cuboctahedra that share corners with six equivalent HfTi12 cuboctahedra, corners with twelve TiHf4Ti8 cuboctahedra, edges with eighteen TiHf4Ti8 cuboctahedra, faces with eight equivalent HfTi12 cuboctahedra, and faces with twelve TiHf4Ti8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Hf–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Hf and eight Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.91–3.11 Å. In the second Ti site, Ti is bonded to four equivalent Hf and eight equivalent Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve equivalent TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra,more »
- Publication Date:
- Other Number(s):
- mp-1184672
- 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; Hf-Ti; HfTi3; crystal structure
- OSTI Identifier:
- 1680340
- DOI:
- https://doi.org/10.17188/1680340
Citation Formats
Materials Data on HfTi3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680340.
Materials Data on HfTi3 by Materials Project. United States. doi:https://doi.org/10.17188/1680340
2020.
"Materials Data on HfTi3 by Materials Project". United States. doi:https://doi.org/10.17188/1680340. https://www.osti.gov/servlets/purl/1680340. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1680340,
title = {Materials Data on HfTi3 by Materials Project},
abstractNote = {HfTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Ti atoms to form HfTi12 cuboctahedra that share corners with six equivalent HfTi12 cuboctahedra, corners with twelve TiHf4Ti8 cuboctahedra, edges with eighteen TiHf4Ti8 cuboctahedra, faces with eight equivalent HfTi12 cuboctahedra, and faces with twelve TiHf4Ti8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Hf–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Hf and eight Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.91–3.11 Å. In the second Ti site, Ti is bonded to four equivalent Hf and eight equivalent Ti atoms to form distorted TiHf4Ti8 cuboctahedra that share corners with four equivalent HfTi12 cuboctahedra, corners with fourteen TiHf4Ti8 cuboctahedra, edges with six equivalent HfTi12 cuboctahedra, edges with twelve equivalent TiHf4Ti8 cuboctahedra, faces with four equivalent HfTi12 cuboctahedra, and faces with sixteen TiHf4Ti8 cuboctahedra.},
doi = {10.17188/1680340},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}