U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on UHg3 by Materials Project
Abstract
UHg3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent U and six equivalent Hg atoms to form UU6Hg6 cuboctahedra that share corners with six equivalent UU6Hg6 cuboctahedra, corners with twelve equivalent HgHg12 cuboctahedra, edges with six equivalent UU6Hg6 cuboctahedra, edges with twelve equivalent HgU3Hg9 cuboctahedra, faces with six equivalent UU6Hg6 cuboctahedra, and faces with fourteen HgHg12 cuboctahedra. All U–U bond lengths are 3.18 Å. All U–Hg bond lengths are 3.30 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve equivalent UU6Hg6 cuboctahedra, edges with eighteen HgHg12 cuboctahedra, faces with two equivalent UU6Hg6 cuboctahedra, and faces with eighteen HgHg12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.26 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to three equivalent U and nine Hg atoms to form distorted HgU3Hg9 cuboctahedra that share corners with eighteen equivalent HgU3Hg9 cuboctahedra, edges with six equivalent UU6Hg6 cuboctahedra, edges with twelve HgHg12 cuboctahedra, faces with six equivalent UU6Hg6 cuboctahedra, and faces withmore »
- Publication Date:
- Other Number(s):
- mp-1216624
- 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; Hg-U; UHg3; crystal structure
- OSTI Identifier:
- 1685777
- DOI:
- https://doi.org/10.17188/1685777
Citation Formats
Materials Data on UHg3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685777.
Materials Data on UHg3 by Materials Project. United States. doi:https://doi.org/10.17188/1685777
2020.
"Materials Data on UHg3 by Materials Project". United States. doi:https://doi.org/10.17188/1685777. https://www.osti.gov/servlets/purl/1685777. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685777,
title = {Materials Data on UHg3 by Materials Project},
abstractNote = {UHg3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent U and six equivalent Hg atoms to form UU6Hg6 cuboctahedra that share corners with six equivalent UU6Hg6 cuboctahedra, corners with twelve equivalent HgHg12 cuboctahedra, edges with six equivalent UU6Hg6 cuboctahedra, edges with twelve equivalent HgU3Hg9 cuboctahedra, faces with six equivalent UU6Hg6 cuboctahedra, and faces with fourteen HgHg12 cuboctahedra. All U–U bond lengths are 3.18 Å. All U–Hg bond lengths are 3.30 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with six equivalent HgHg12 cuboctahedra, corners with twelve equivalent UU6Hg6 cuboctahedra, edges with eighteen HgHg12 cuboctahedra, faces with two equivalent UU6Hg6 cuboctahedra, and faces with eighteen HgHg12 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.26 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to three equivalent U and nine Hg atoms to form distorted HgU3Hg9 cuboctahedra that share corners with eighteen equivalent HgU3Hg9 cuboctahedra, edges with six equivalent UU6Hg6 cuboctahedra, edges with twelve HgHg12 cuboctahedra, faces with six equivalent UU6Hg6 cuboctahedra, and faces with fourteen HgHg12 cuboctahedra. All Hg–Hg bond lengths are 3.18 Å.},
doi = {10.17188/1685777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}