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Title: Materials Data on Zr4Re2N by Materials Project

Abstract

Zr4Re2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Re atoms. All Zr–Re bond lengths are 2.71 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Re and two equivalent N atoms. There are two shorter (2.97 Å) and two longer (3.25 Å) Zr–Re bond lengths. Both Zr–N bond lengths are 2.34 Å. Re is bonded in a 12-coordinate geometry to nine Zr and three equivalent Re atoms. All Re–Re bond lengths are 2.94 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.

Publication Date:
Other Number(s):
mp-1193819
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; Zr4Re2N; N-Re-Zr
OSTI Identifier:
1724787
DOI:
https://doi.org/10.17188/1724787

Citation Formats

The Materials Project. Materials Data on Zr4Re2N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724787.
The Materials Project. Materials Data on Zr4Re2N by Materials Project. United States. doi:https://doi.org/10.17188/1724787
The Materials Project. 2020. "Materials Data on Zr4Re2N by Materials Project". United States. doi:https://doi.org/10.17188/1724787. https://www.osti.gov/servlets/purl/1724787. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1724787,
title = {Materials Data on Zr4Re2N by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4Re2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Re atoms. All Zr–Re bond lengths are 2.71 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Re and two equivalent N atoms. There are two shorter (2.97 Å) and two longer (3.25 Å) Zr–Re bond lengths. Both Zr–N bond lengths are 2.34 Å. Re is bonded in a 12-coordinate geometry to nine Zr and three equivalent Re atoms. All Re–Re bond lengths are 2.94 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.},
doi = {10.17188/1724787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}