Materials Data on Ce2Al3Ge by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1733082· OSTI ID:1733082

Ce2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to ten Al and two equivalent Ge atoms to form a mixture of edge and face-sharing CeAl10Ge2 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.25–3.29 Å. Both Ce–Ge bond lengths are 3.24 Å. In the second Ce site, Ce is bonded to eight Al and four equivalent Ge atoms to form a mixture of edge and face-sharing CeAl8Ge4 cuboctahedra. There are two shorter (3.24 Å) and six longer (3.27 Å) Ce–Al bond lengths. All Ce–Ge bond lengths are 3.25 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are two shorter (2.51 Å) and one longer (2.53 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.51 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Ce, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.50 Å. Ge is bonded in a 3-coordinate geometry to six Ce and three Al atoms.

• 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: 1733082
• Report Number(s): mp-1226841
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ce-Ge
Ce2Al3Ge
crystal structure