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Title: Materials Data on NbCr3 by Materials Project

Abstract

CrCr2Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Cr atoms to form distorted NbCr12 cuboctahedra that share corners with four equivalent NbCr12 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with sixteen equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with eight equivalent CrNb4Cr8 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.83 Å) Nb–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Cr atoms. All Cr–Cr bond lengths are 2.83 Å. In the second Cr site, Cr is bonded to four equivalent Nb and eight Cr atoms to form distorted CrNb4Cr8 cuboctahedra that share corners with twelve equivalent CrNb4Cr8 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with eight equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with ten equivalent CrNb4Cr8 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å.

Authors:
Publication Date:
Other Number(s):
mp-999392
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; NbCr3; Cr-Nb
OSTI Identifier:
1317561
DOI:
https://doi.org/10.17188/1317561

Citation Formats

The Materials Project. Materials Data on NbCr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317561.
The Materials Project. Materials Data on NbCr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317561
The Materials Project. 2020. "Materials Data on NbCr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317561. https://www.osti.gov/servlets/purl/1317561. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1317561,
title = {Materials Data on NbCr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrCr2Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Cr atoms to form distorted NbCr12 cuboctahedra that share corners with four equivalent NbCr12 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with sixteen equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with eight equivalent CrNb4Cr8 cuboctahedra. There are four shorter (2.48 Å) and eight longer (2.83 Å) Nb–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Cr atoms. All Cr–Cr bond lengths are 2.83 Å. In the second Cr site, Cr is bonded to four equivalent Nb and eight Cr atoms to form distorted CrNb4Cr8 cuboctahedra that share corners with twelve equivalent CrNb4Cr8 cuboctahedra, edges with eight equivalent NbCr12 cuboctahedra, edges with eight equivalent CrNb4Cr8 cuboctahedra, faces with four equivalent NbCr12 cuboctahedra, and faces with ten equivalent CrNb4Cr8 cuboctahedra. All Cr–Cr bond lengths are 2.48 Å.},
doi = {10.17188/1317561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}