Materials Data on Ce3(SiPd)4 by Materials Project

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

DOI:https://doi.org/10.17188/1734141· OSTI ID:1734141

Ce3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of face and edge-sharing CeSi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.16 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Si atoms. There are a spread of Ce–Pd bond distances ranging from 3.18–3.31 Å. There are two shorter (3.17 Å) and four longer (3.19 Å) Ce–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Ce and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PdCe4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.39 Å.

• 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: 1734141
• Report Number(s): mp-1103548
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Pd-Si
Ce3(SiPd)4
crystal structure