DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K3Hf by Materials Project

Abstract

K3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with ten equivalent KK8Hf4 cuboctahedra. There are four shorter (4.07 Å) and four longer (4.23 Å) K–K bond lengths. All K–Hf bond lengths are 4.23 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Hf atoms. All K–Hf bond lengths are 4.07 Å. Hf is bonded to twelve K atoms to form HfK12 cuboctahedra that share corners with four equivalent HfK12 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with eight equivalent KK8Hf4 cuboctahedra.

Publication Date:
Other Number(s):
mp-1184923
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; K3Hf; Hf-K
OSTI Identifier:
1707554
DOI:
https://doi.org/10.17188/1707554

Citation Formats

The Materials Project. Materials Data on K3Hf by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707554.
The Materials Project. Materials Data on K3Hf by Materials Project. United States. doi:https://doi.org/10.17188/1707554
The Materials Project. 2020. "Materials Data on K3Hf by Materials Project". United States. doi:https://doi.org/10.17188/1707554. https://www.osti.gov/servlets/purl/1707554. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707554,
title = {Materials Data on K3Hf by Materials Project},
author = {The Materials Project},
abstractNote = {K3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with ten equivalent KK8Hf4 cuboctahedra. There are four shorter (4.07 Å) and four longer (4.23 Å) K–K bond lengths. All K–Hf bond lengths are 4.23 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Hf atoms. All K–Hf bond lengths are 4.07 Å. Hf is bonded to twelve K atoms to form HfK12 cuboctahedra that share corners with four equivalent HfK12 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with eight equivalent KK8Hf4 cuboctahedra.},
doi = {10.17188/1707554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}