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Title: Materials Data on Ho(SiNi5)2 by Materials Project

Abstract

Ho(Ni5Si)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Ho–Ni bond distances ranging from 2.88–3.06 Å. All Ho–Si bond lengths are 3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent Si atoms to form NiHo2Si2Ni8 cuboctahedra that share corners with six equivalent SiHo2Ni10 cuboctahedra, corners with twelve NiHo2Si2Ni8 cuboctahedra, edges with four equivalent NiHo2Si2Ni8 cuboctahedra, edges with four equivalent SiHo2Ni10 cuboctahedra, faces with two equivalent SiHo2Ni10 cuboctahedra, and faces with twelve NiHo2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Ho, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent Si atoms to form distorted NiHo2Si2Ni8 cuboctahedra that sharemore » corners with four equivalent SiHo2Ni10 cuboctahedra, corners with fourteen NiHo2Si2Ni8 cuboctahedra, edges with two equivalent SiHo2Ni10 cuboctahedra, edges with five NiHo2Si2Ni8 cuboctahedra, faces with four equivalent SiHo2Ni10 cuboctahedra, and faces with eleven NiHo2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Ho and ten Ni atoms to form distorted SiHo2Ni10 cuboctahedra that share corners with four equivalent SiHo2Ni10 cuboctahedra, corners with fourteen NiHo2Si2Ni8 cuboctahedra, edges with eight NiHo2Si2Ni8 cuboctahedra, faces with four equivalent SiHo2Ni10 cuboctahedra, and faces with ten NiHo2Si2Ni8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-542390
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; Ho(SiNi5)2; Ho-Ni-Si
OSTI Identifier:
1266514
DOI:
https://doi.org/10.17188/1266514

Citation Formats

The Materials Project. Materials Data on Ho(SiNi5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266514.
The Materials Project. Materials Data on Ho(SiNi5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1266514
The Materials Project. 2020. "Materials Data on Ho(SiNi5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1266514. https://www.osti.gov/servlets/purl/1266514. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1266514,
title = {Materials Data on Ho(SiNi5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho(Ni5Si)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Ho–Ni bond distances ranging from 2.88–3.06 Å. All Ho–Si bond lengths are 3.16 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent Si atoms to form NiHo2Si2Ni8 cuboctahedra that share corners with six equivalent SiHo2Ni10 cuboctahedra, corners with twelve NiHo2Si2Ni8 cuboctahedra, edges with four equivalent NiHo2Si2Ni8 cuboctahedra, edges with four equivalent SiHo2Ni10 cuboctahedra, faces with two equivalent SiHo2Ni10 cuboctahedra, and faces with twelve NiHo2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Ho, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.97 Å. Both Ni–Si bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to two equivalent Ho, eight Ni, and two equivalent Si atoms to form distorted NiHo2Si2Ni8 cuboctahedra that share corners with four equivalent SiHo2Ni10 cuboctahedra, corners with fourteen NiHo2Si2Ni8 cuboctahedra, edges with two equivalent SiHo2Ni10 cuboctahedra, edges with five NiHo2Si2Ni8 cuboctahedra, faces with four equivalent SiHo2Ni10 cuboctahedra, and faces with eleven NiHo2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Ho and ten Ni atoms to form distorted SiHo2Ni10 cuboctahedra that share corners with four equivalent SiHo2Ni10 cuboctahedra, corners with fourteen NiHo2Si2Ni8 cuboctahedra, edges with eight NiHo2Si2Ni8 cuboctahedra, faces with four equivalent SiHo2Ni10 cuboctahedra, and faces with ten NiHo2Si2Ni8 cuboctahedra.},
doi = {10.17188/1266514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}