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

Title: Materials Data on CrNi3Sb4 by Materials Project

Abstract

CrNi3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr–Sb bond lengths are 2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent NiSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.59 Å) and three longer (2.67 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr6+ andmore » three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ni2+ atoms.« less

Publication Date:
Other Number(s):
mp-1226284
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; CrNi3Sb4; Cr-Ni-Sb
OSTI Identifier:
1662836
DOI:
https://doi.org/10.17188/1662836

Citation Formats

The Materials Project. Materials Data on CrNi3Sb4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662836.
The Materials Project. Materials Data on CrNi3Sb4 by Materials Project. United States. doi:https://doi.org/10.17188/1662836
The Materials Project. 2020. "Materials Data on CrNi3Sb4 by Materials Project". United States. doi:https://doi.org/10.17188/1662836. https://www.osti.gov/servlets/purl/1662836. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1662836,
title = {Materials Data on CrNi3Sb4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNi3Sb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cr6+ is bonded to six equivalent Sb3- atoms to form CrSb6 octahedra that share corners with twelve equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, and faces with two equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Cr–Sb bond lengths are 2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent NiSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.59 Å) and three longer (2.67 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three equivalent Cr6+ and three equivalent Ni2+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ni2+ atoms.},
doi = {10.17188/1662836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}