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Title: Materials Data on ZnNi3Sb2 by Materials Project

Abstract

Ni3ZnSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one Ni3Sb2 framework and one zinc molecule. In the Ni3Sb2 framework, there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with twelve equivalent NiSb4 tetrahedra, edges with six equivalent NiSb6 octahedra, and edges with six equivalent NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.71 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with six equivalent NiSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, edges with three equivalent NiSb6 octahedra, and edges with three equivalent NiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are one shorter (2.61 Å) and three longer (2.69 Å) Ni–Sb bond lengths. Sb3- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.

Publication Date:
Other Number(s):
mp-11620
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; ZnNi3Sb2; Ni-Sb-Zn
OSTI Identifier:
1188109
DOI:
https://doi.org/10.17188/1188109

Citation Formats

The Materials Project. Materials Data on ZnNi3Sb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188109.
The Materials Project. Materials Data on ZnNi3Sb2 by Materials Project. United States. doi:https://doi.org/10.17188/1188109
The Materials Project. 2020. "Materials Data on ZnNi3Sb2 by Materials Project". United States. doi:https://doi.org/10.17188/1188109. https://www.osti.gov/servlets/purl/1188109. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1188109,
title = {Materials Data on ZnNi3Sb2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3ZnSb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one Ni3Sb2 framework and one zinc molecule. In the Ni3Sb2 framework, there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with twelve equivalent NiSb4 tetrahedra, edges with six equivalent NiSb6 octahedra, and edges with six equivalent NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.71 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent Sb3- atoms to form distorted NiSb4 tetrahedra that share corners with six equivalent NiSb6 octahedra, corners with six equivalent NiSb4 tetrahedra, edges with three equivalent NiSb6 octahedra, and edges with three equivalent NiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are one shorter (2.61 Å) and three longer (2.69 Å) Ni–Sb bond lengths. Sb3- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.},
doi = {10.17188/1188109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}