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Title: Materials Data on Hf2SiNi3 by Materials Project

Abstract

Hf2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Si atoms. There are three shorter (2.77 Å) and six longer (2.92 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.91 Å. Ni is bonded to six equivalent Hf, four equivalent Ni, and two equivalent Si atoms to form NiHf6Si2Ni4 cuboctahedra that share corners with four equivalent SiHf6Ni6 cuboctahedra, corners with fourteen equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent NiHf6Si2Ni4 cuboctahedra, faces with six equivalent SiHf6Ni6 cuboctahedra, and faces with twelve equivalent NiHf6Si2Ni4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Hf and six equivalent Ni atoms to form SiHf6Ni6 cuboctahedra that share corners with twelve equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent SiHf6Ni6 cuboctahedra, faces with two equivalent SiHf6Ni6 cuboctahedra, and faces with eighteen equivalent NiHf6Si2Ni4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1224364
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hf2SiNi3; Hf-Ni-Si
OSTI Identifier:
1679221
DOI:
https://doi.org/10.17188/1679221

Citation Formats

The Materials Project. Materials Data on Hf2SiNi3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679221.
The Materials Project. Materials Data on Hf2SiNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1679221
The Materials Project. 2020. "Materials Data on Hf2SiNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1679221. https://www.osti.gov/servlets/purl/1679221. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1679221,
title = {Materials Data on Hf2SiNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Si atoms. There are three shorter (2.77 Å) and six longer (2.92 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.91 Å. Ni is bonded to six equivalent Hf, four equivalent Ni, and two equivalent Si atoms to form NiHf6Si2Ni4 cuboctahedra that share corners with four equivalent SiHf6Ni6 cuboctahedra, corners with fourteen equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent NiHf6Si2Ni4 cuboctahedra, faces with six equivalent SiHf6Ni6 cuboctahedra, and faces with twelve equivalent NiHf6Si2Ni4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Hf and six equivalent Ni atoms to form SiHf6Ni6 cuboctahedra that share corners with twelve equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent SiHf6Ni6 cuboctahedra, faces with two equivalent SiHf6Ni6 cuboctahedra, and faces with eighteen equivalent NiHf6Si2Ni4 cuboctahedra.},
doi = {10.17188/1679221},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}