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Title: 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 » fourteen HgHg12 cuboctahedra. All Hg–Hg bond lengths are 3.18 Å.« less

Publication Date:
Other Number(s):
mp-1216624
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UHg3; Hg-U
OSTI Identifier:
1685777
DOI:
https://doi.org/10.17188/1685777

Citation Formats

The Materials Project. Materials Data on UHg3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685777.
The Materials Project. Materials Data on UHg3 by Materials Project. United States. doi:https://doi.org/10.17188/1685777
The Materials Project. 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},
author = {The 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}
}