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Title: Materials Data on NbCr4Si by Materials Project

Abstract

NbCr4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Cr, and one Si atom. All Nb–Nb bond lengths are 3.00 Å. There are six shorter (2.85 Å) and six longer (2.86 Å) Nb–Cr bond lengths. The Nb–Si bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Cr6Si3 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrCr6Si6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Cr and six equivalent Si atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent CrNb3Cr6Si3 cuboctahedra, edges with six equivalent CrCr6Si6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.86 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Si atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with eighteen CrNb6Cr6 cuboctahedra, edges with six equivalentmore » CrNb3Cr6Si3 cuboctahedra, and faces with eighteen CrNb6Cr6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.71 Å) and two longer (2.76 Å) Cr–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Nb and twelve Cr atoms.« less

Publication Date:
Other Number(s):
mp-1220471
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; NbCr4Si; Cr-Nb-Si
OSTI Identifier:
1759444
DOI:
https://doi.org/10.17188/1759444

Citation Formats

The Materials Project. Materials Data on NbCr4Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759444.
The Materials Project. Materials Data on NbCr4Si by Materials Project. United States. doi:https://doi.org/10.17188/1759444
The Materials Project. 2020. "Materials Data on NbCr4Si by Materials Project". United States. doi:https://doi.org/10.17188/1759444. https://www.osti.gov/servlets/purl/1759444. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759444,
title = {Materials Data on NbCr4Si by Materials Project},
author = {The Materials Project},
abstractNote = {NbCr4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Cr, and one Si atom. All Nb–Nb bond lengths are 3.00 Å. There are six shorter (2.85 Å) and six longer (2.86 Å) Nb–Cr bond lengths. The Nb–Si bond length is 2.79 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Cr6Si3 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrCr6Si6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the second Cr site, Cr is bonded to six equivalent Cr and six equivalent Si atoms to form CrCr6Si6 cuboctahedra that share corners with twelve equivalent CrNb3Cr6Si3 cuboctahedra, edges with six equivalent CrCr6Si6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.33 Å. All Cr–Si bond lengths are 2.86 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Si atoms to form CrNb3Cr6Si3 cuboctahedra that share corners with eighteen CrNb6Cr6 cuboctahedra, edges with six equivalent CrNb3Cr6Si3 cuboctahedra, and faces with eighteen CrNb6Cr6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.71 Å) and two longer (2.76 Å) Cr–Si bond lengths. Si is bonded in a 10-coordinate geometry to one Nb and twelve Cr atoms.},
doi = {10.17188/1759444},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}