Materials Data on Ce3(NiGe)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753726· OSTI ID:1753726

Ce3Ni4Ge4 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 in a 2-coordinate geometry to eight Ni and six Ge atoms. There are a spread of Ce–Ni bond distances ranging from 3.14–3.19 Å. There are two shorter (3.11 Å) and four longer (3.12 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Ni and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeNi4Ge8 cuboctahedra. All Ce–Ni bond lengths are 3.09 Å. All Ce–Ge bond lengths are 3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.34 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.39 Å) and two longer (2.44 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.54 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: 1753726
• Report Number(s): mp-1206464
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Ge-Ni
Ce3(NiGe)4
crystal structure