Materials Data on Ce4In8Ni7 by Materials Project

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

DOI:https://doi.org/10.17188/1276767· OSTI ID:1276767

Ce4Ni7In8 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.70 Å) and two longer (3.10 Å) Ce–Ni bond lengths. There are a spread of Ce–In bond distances ranging from 3.29–3.53 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Ni and eight In atoms. There are a spread of Ce–Ni bond distances ranging from 3.01–3.32 Å. There are a spread of Ce–In bond distances ranging from 3.26–3.59 Å. In the third Ce site, Ce is bonded in a 8-coordinate geometry to six Ni and six In atoms. There are two shorter (2.64 Å) and four longer (3.46 Å) Ce–Ni bond lengths. There are four shorter (3.39 Å) and two longer (3.53 Å) Ce–In bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ce, four Ni, and three In atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. There are one shorter (2.53 Å) and two longer (2.64 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ce, four equivalent Ni, and four In atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, one Ni, and five In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.87 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to four Ce, one Ni, and five In atoms. The Ni–Ni bond length is 2.83 Å. There are a spread of Ni–In bond distances ranging from 2.58–2.70 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ce, six Ni, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ce, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.04–3.20 Å. In the third In site, In is bonded in a distorted water-like geometry to four Ce, two equivalent Ni, and four equivalent In atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.00 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Ce, two equivalent Ni, and two equivalent In atoms. In the sixth In site, In is bonded to four equivalent Ce, four equivalent Ni, and four equivalent In atoms to form distorted face-sharing InCe4In4Ni4 cuboctahedra. In the seventh In site, In is bonded to four equivalent Ce and eight Ni atoms to form distorted face-sharing InCe4Ni8 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: 1276767
• Report Number(s): mp-580324
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-In-Ni
Ce4In8Ni7
crystal structure