Materials Data on Zr3Be by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1672646· OSTI ID:1672646

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1672646
• Report Number(s): mp-1188016
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-Zr
Zr3Be
crystal structure