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Title: Materials Data on Ni6SnSb by Materials Project

Abstract

Ni6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There aremore » a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fifth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.65 Å. Both Ni–Sb bond lengths are 2.68 Å. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.69 Å. Both Ni–Sb bond lengths are 2.65 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with two equivalent SbNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1219799
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; Ni6SnSb; Ni-Sb-Sn
OSTI Identifier:
1734289
DOI:
https://doi.org/10.17188/1734289

Citation Formats

The Materials Project. Materials Data on Ni6SnSb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734289.
The Materials Project. Materials Data on Ni6SnSb by Materials Project. United States. doi:https://doi.org/10.17188/1734289
The Materials Project. 2020. "Materials Data on Ni6SnSb by Materials Project". United States. doi:https://doi.org/10.17188/1734289. https://www.osti.gov/servlets/purl/1734289. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1734289,
title = {Materials Data on Ni6SnSb by Materials Project},
author = {The Materials Project},
abstractNote = {Ni6SnSb is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.73 Å. Both Ni–Sn bond lengths are 2.62 Å. There are one shorter (2.61 Å) and one longer (2.63 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with fourteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with sixteen NiNi8Sn2Sb2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.70 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Ni–Sn bond lengths. Both Ni–Sb bond lengths are 2.61 Å. In the fifth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SnNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.65 Å. Both Ni–Sb bond lengths are 2.68 Å. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Sb atoms to form NiNi8Sn2Sb2 cuboctahedra that share corners with eight equivalent SbNi12 cuboctahedra, corners with ten NiNi8Sn2Sb2 cuboctahedra, edges with eighteen NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Both Ni–Sn bond lengths are 2.69 Å. Both Ni–Sb bond lengths are 2.65 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with two equivalent SnNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SnNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with two equivalent SbNi12 cuboctahedra, corners with sixteen NiNi8Sn2Sb2 cuboctahedra, edges with two equivalent SbNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with twelve NiNi8Sn2Sb2 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn2Sb2 cuboctahedra.},
doi = {10.17188/1734289},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}