Materials Data on BaEu3 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1749512· OSTI ID:1749512

BaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Eu atoms to form BaEu12 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with eight equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen equivalent EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen EuBa4Eu8 cuboctahedra. There are four shorter (4.06 Å) and eight longer (4.13 Å) Ba–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form EuBa4Eu8 cuboctahedra that share corners with twelve equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen EuBa4Eu8 cuboctahedra. There are four shorter (4.06 Å) and four longer (4.13 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ba and eight equivalent Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent EuBa4Eu8 cuboctahedra, corners with eight equivalent BaEu12 cuboctahedra, edges with twenty-four EuBa4Eu8 cuboctahedra, faces with six equivalent BaEu12 cuboctahedra, and faces with twelve EuBa4Eu8 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: 1749512
• Report Number(s): mp-1183387
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Eu
BaEu3
crystal structure