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

Title: Materials Data on Zr2VRe3 by Materials Project

Abstract

Zr2VRe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Re atoms. There are one shorter (3.20 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 3.12 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Re bond lengths. V is bonded to six equivalent Zr and six equivalent Re atoms to form VZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent VZr6Re6 cuboctahedra, faces with two equivalent VZr6Re6 cuboctahedra, and faces with eighteen equivalent ReZr6V2Re4 cuboctahedra. All V–Re bond lengths are 2.64 Å. Re is bonded to six equivalent Zr, two equivalent V, and four equivalent Re atoms to form distorted ReZr6V2Re4 cuboctahedra that share corners with four equivalent VZr6Re6 cuboctahedra, corners with fourteen equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent ReZr6V2Re4 cuboctahedra, faces with six equivalent VZr6Re6 cuboctahedra, and faces with twelve equivalent ReZr6V2Re4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Re–Re bond lengths.

Authors:
Publication Date:
Other Number(s):
mp-1215627
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; Zr2VRe3; Re-V-Zr
OSTI Identifier:
1738156
DOI:
https://doi.org/10.17188/1738156

Citation Formats

The Materials Project. Materials Data on Zr2VRe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738156.
The Materials Project. Materials Data on Zr2VRe3 by Materials Project. United States. doi:https://doi.org/10.17188/1738156
The Materials Project. 2020. "Materials Data on Zr2VRe3 by Materials Project". United States. doi:https://doi.org/10.17188/1738156. https://www.osti.gov/servlets/purl/1738156. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738156,
title = {Materials Data on Zr2VRe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2VRe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Re atoms. There are one shorter (3.20 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 3.12 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Re bond lengths. V is bonded to six equivalent Zr and six equivalent Re atoms to form VZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent VZr6Re6 cuboctahedra, faces with two equivalent VZr6Re6 cuboctahedra, and faces with eighteen equivalent ReZr6V2Re4 cuboctahedra. All V–Re bond lengths are 2.64 Å. Re is bonded to six equivalent Zr, two equivalent V, and four equivalent Re atoms to form distorted ReZr6V2Re4 cuboctahedra that share corners with four equivalent VZr6Re6 cuboctahedra, corners with fourteen equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent ReZr6V2Re4 cuboctahedra, faces with six equivalent VZr6Re6 cuboctahedra, and faces with twelve equivalent ReZr6V2Re4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Re–Re bond lengths.},
doi = {10.17188/1738156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}