skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Hf3C by Materials Project

Abstract

Hf3C is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent C atoms to form distorted HfHf8C4 cuboctahedra that share corners with twelve equivalent HfHf8C4 cuboctahedra, edges with eight equivalent HfHf8C4 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with ten equivalent HfHf8C4 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.01 Å) Hf–Hf bond lengths. All Hf–C bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent C atoms. All Hf–C bond lengths are 2.78 Å. C is bonded to twelve Hf atoms to form CHf12 cuboctahedra that share corners with four equivalent CHf12 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, edges with sixteen equivalent HfHf8C4 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with eight equivalent HfHf8C4 cuboctahedra.

Authors:
Contributors:
Researcher:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1315283
Report Number(s):
mp-976422
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Hf3C; C-Hf

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Hf3C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1315283.
Persson, Kristin, & Project, Materials. Materials Data on Hf3C by Materials Project. United States. https://doi.org/10.17188/1315283
Persson, Kristin, and Project, Materials. Thu . "Materials Data on Hf3C by Materials Project". United States. https://doi.org/10.17188/1315283. https://www.osti.gov/servlets/purl/1315283.
@article{osti_1315283,
title = {Materials Data on Hf3C by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Hf3C is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent C atoms to form distorted HfHf8C4 cuboctahedra that share corners with twelve equivalent HfHf8C4 cuboctahedra, edges with eight equivalent HfHf8C4 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with ten equivalent HfHf8C4 cuboctahedra. There are four shorter (2.78 Å) and four longer (3.01 Å) Hf–Hf bond lengths. All Hf–C bond lengths are 3.01 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent C atoms. All Hf–C bond lengths are 2.78 Å. C is bonded to twelve Hf atoms to form CHf12 cuboctahedra that share corners with four equivalent CHf12 cuboctahedra, edges with eight equivalent CHf12 cuboctahedra, edges with sixteen equivalent HfHf8C4 cuboctahedra, faces with four equivalent CHf12 cuboctahedra, and faces with eight equivalent HfHf8C4 cuboctahedra.},
doi = {10.17188/1315283},
url = {https://www.osti.gov/biblio/1315283}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}