Materials Data on Ce2Al6CuAu by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689127· OSTI ID:1689127

Ce2AuCuAl6 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All Ce–Cu bond lengths are 3.36 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.40 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All Ce–Au bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.58 Å. Au is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.48 Å) and four longer (2.55 Å) Au–Al bond lengths. Cu is bonded in a 5-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.37 Å) and four longer (2.46 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four Ce and two equivalent Cu atoms. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to four Ce and two equivalent Au atoms. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Cu atom.

• 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: 1689127
• Report Number(s): mp-1226991
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Au-Ce-Cu
Ce2Al6CuAu
crystal structure