Materials Data on Ce3Er by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707626· OSTI ID:1707626

ErCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ce atoms to form ErCe12 cuboctahedra that share corners with four equivalent ErCe12 cuboctahedra, corners with eight equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen equivalent CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.45 Å) Er–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Er and eight Ce atoms to form CeCe8Er4 cuboctahedra that share corners with twelve equivalent CeCe8Er4 cuboctahedra, edges with eight equivalent ErCe12 cuboctahedra, edges with sixteen CeCe8Er4 cuboctahedra, faces with four equivalent ErCe12 cuboctahedra, and faces with fourteen CeCe8Er4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Er and eight equivalent Ce atoms to form CeCe8Er4 cuboctahedra that share corners with four equivalent CeCe8Er4 cuboctahedra, corners with eight equivalent ErCe12 cuboctahedra, edges with twenty-four CeCe8Er4 cuboctahedra, faces with six equivalent ErCe12 cuboctahedra, and faces with twelve CeCe8Er4 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: 1707626
• Report Number(s): mp-1183435
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Er
Ce3Er
crystal structure