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Title: Materials Data on Zr3Be by Materials Project

Abstract

BeZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Zr atoms to form BeZr12 cuboctahedra that share corners with four equivalent BeZr12 cuboctahedra, corners with eight equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and eight longer (3.05 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Be and eight Zr atoms to form ZrZr8Be4 cuboctahedra that share corners with twelve equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.05 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to four equivalent Be and eight equivalent Zr atoms to form distorted ZrZr8Be4 cuboctahedra that share corners with four equivalent ZrZr8Be4 cuboctahedra, corners with eight equivalent BeZr12 cuboctahedra, edges with twenty-four ZrZr8Be4 cuboctahedra, faces with six equivalent BeZr12 cuboctahedra, and facesmore » with twelve ZrZr8Be4 cuboctahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1188016
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; Zr3Be; Be-Zr
OSTI Identifier:
1672646
DOI:
10.17188/1672646

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr3Be by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672646.
Persson, Kristin, & Project, Materials. Materials Data on Zr3Be by Materials Project. United States. doi:10.17188/1672646.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr3Be by Materials Project". United States. doi:10.17188/1672646. https://www.osti.gov/servlets/purl/1672646. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672646,
title = {Materials Data on Zr3Be by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BeZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Zr atoms to form BeZr12 cuboctahedra that share corners with four equivalent BeZr12 cuboctahedra, corners with eight equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and eight longer (3.05 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Be and eight Zr atoms to form ZrZr8Be4 cuboctahedra that share corners with twelve equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.05 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to four equivalent Be and eight equivalent Zr atoms to form distorted ZrZr8Be4 cuboctahedra that share corners with four equivalent ZrZr8Be4 cuboctahedra, corners with eight equivalent BeZr12 cuboctahedra, edges with twenty-four ZrZr8Be4 cuboctahedra, faces with six equivalent BeZr12 cuboctahedra, and faces with twelve ZrZr8Be4 cuboctahedra.},
doi = {10.17188/1672646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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