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Title: Materials Data on Nb4Zn2C by Materials Project

Abstract

Nb4Zn2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Zn and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Nb–Zn bond lengths. Both Nb–C bond lengths are 2.25 Å. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505525
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; Nb4Zn2C; C-Nb-Zn
OSTI Identifier:
1262568
DOI:
10.17188/1262568

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb4Zn2C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262568.
Persson, Kristin, & Project, Materials. Materials Data on Nb4Zn2C by Materials Project. United States. doi:10.17188/1262568.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb4Zn2C by Materials Project". United States. doi:10.17188/1262568. https://www.osti.gov/servlets/purl/1262568. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262568,
title = {Materials Data on Nb4Zn2C by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb4Zn2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted bent 150 degrees geometry to four equivalent Zn and two equivalent C atoms. There are two shorter (2.74 Å) and two longer (3.04 Å) Nb–Zn bond lengths. Both Nb–C bond lengths are 2.25 Å. In the second Nb site, Nb is bonded to six equivalent Zn atoms to form distorted edge-sharing NbZn6 cuboctahedra. All Nb–Zn bond lengths are 2.63 Å. Zn is bonded in a 12-coordinate geometry to nine Nb and three equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 40°.},
doi = {10.17188/1262568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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