Materials Data on CaEu3 by Materials Project

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

DOI:https://doi.org/10.17188/1746091· OSTI ID:1746091

CaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Eu atoms to form CaEu12 cuboctahedra that share corners with four equivalent CaEu12 cuboctahedra, corners with eight equivalent EuCa4Eu8 cuboctahedra, edges with eight equivalent CaEu12 cuboctahedra, edges with sixteen equivalent EuCa4Eu8 cuboctahedra, faces with four equivalent CaEu12 cuboctahedra, and faces with fourteen EuCa4Eu8 cuboctahedra. There are four shorter (3.91 Å) and eight longer (3.98 Å) Ca–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ca and eight Eu atoms to form EuCa4Eu8 cuboctahedra that share corners with twelve equivalent EuCa4Eu8 cuboctahedra, edges with eight equivalent CaEu12 cuboctahedra, edges with sixteen EuCa4Eu8 cuboctahedra, faces with four equivalent CaEu12 cuboctahedra, and faces with fourteen EuCa4Eu8 cuboctahedra. There are four shorter (3.91 Å) and four longer (3.98 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ca and eight equivalent Eu atoms to form EuCa4Eu8 cuboctahedra that share corners with four equivalent EuCa4Eu8 cuboctahedra, corners with eight equivalent CaEu12 cuboctahedra, edges with twenty-four EuCa4Eu8 cuboctahedra, faces with six equivalent CaEu12 cuboctahedra, and faces with twelve EuCa4Eu8 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: 1746091
• Report Number(s): mp-1183620
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Eu
CaEu3
crystal structure