Materials Data on Sm11In9Ni4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697841· OSTI ID:1697841

Sm11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. Both Sm–Ni bond lengths are 2.83 Å. There are a spread of Sm–In bond distances ranging from 3.27–3.61 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.40 Å) and four longer (3.57 Å) Sm–In bond lengths. In the third Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Sm–Ni bond lengths are 2.99 Å. There are two shorter (3.40 Å) and four longer (3.47 Å) Sm–In bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Sm–Ni bond lengths are 3.04 Å. There are two shorter (3.39 Å) and four longer (3.44 Å) Sm–In bond lengths. In the fifth Sm site, Sm is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.34 Å. Ni is bonded in a 6-coordinate geometry to six Sm and three In atoms. There are a spread of Ni–In bond distances ranging from 3.06–3.25 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sm, one Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Sm, one Ni, and one In atom. The In–In bond length is 3.17 Å. In the third In site, In is bonded to eight Sm and four equivalent Ni atoms to form face-sharing InSm8Ni4 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: 1697841
• Report Number(s): mp-1191859
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Ni-Sm
Sm11In9Ni4
crystal structure