U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LuTa3 by Materials Project
Abstract
LuTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ta atoms to form LuTa12 cuboctahedra that share corners with six equivalent LuTa12 cuboctahedra, corners with twelve TaLu4Ta8 cuboctahedra, edges with eighteen TaLu4Ta8 cuboctahedra, faces with eight equivalent LuTa12 cuboctahedra, and faces with twelve TaLu4Ta8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.19 Å) Lu–Ta bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the second Ta site, Ta is bonded to four equivalent Lu and eight Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8more »
- Publication Date:
- Other Number(s):
- mp-1185523
- 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; Lu-Ta; LuTa3; crystal structure
- OSTI Identifier:
- 1708217
- DOI:
- https://doi.org/10.17188/1708217
Citation Formats
Materials Data on LuTa3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708217.
Materials Data on LuTa3 by Materials Project. United States. doi:https://doi.org/10.17188/1708217
2019.
"Materials Data on LuTa3 by Materials Project". United States. doi:https://doi.org/10.17188/1708217. https://www.osti.gov/servlets/purl/1708217. Pub date:Fri Jan 11 04:00:00 UTC 2019
@article{osti_1708217,
title = {Materials Data on LuTa3 by Materials Project},
abstractNote = {LuTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ta atoms to form LuTa12 cuboctahedra that share corners with six equivalent LuTa12 cuboctahedra, corners with twelve TaLu4Ta8 cuboctahedra, edges with eighteen TaLu4Ta8 cuboctahedra, faces with eight equivalent LuTa12 cuboctahedra, and faces with twelve TaLu4Ta8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.19 Å) Lu–Ta bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the second Ta site, Ta is bonded to four equivalent Lu and eight Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the third Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra.},
doi = {10.17188/1708217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}