Materials Data on Ce3In3Ru2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277494· OSTI ID:1277494

Ce3Ru2In3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and seven In atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.49–3.70 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Ru and eight In atoms. Both Ce–Ru bond lengths are 3.39 Å. There are four shorter (3.24 Å) and four longer (3.48 Å) Ce–In bond lengths. Ru is bonded in a 2-coordinate geometry to three Ce and three equivalent In atoms. There are two shorter (2.76 Å) and one longer (2.87 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to seven Ce, three equivalent Ru, and two equivalent In atoms. There are one shorter (3.23 Å) and one longer (3.28 Å) In–In bond lengths. In the second In site, In is bonded to eight Ce and four equivalent In atoms to form a mixture of face and corner-sharing InCe8In4 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: 1277494
• Report Number(s): mp-606102
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-In-Ru
Ce3In3Ru2
crystal structure