Materials Data on La11In9Ni4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1314429· OSTI ID:1314429

La11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All La–Ni bond lengths are 3.05 Å. There are two shorter (3.43 Å) and four longer (3.50 Å) La–In bond lengths. In the second La site, La is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All La–In bond lengths are 3.39 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. Both La–Ni bond lengths are 2.85 Å. There are a spread of La–In bond distances ranging from 3.30–3.67 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.41 Å) and four longer (3.64 Å) La–In bond lengths. In the fifth La site, La is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All La–Ni bond lengths are 3.08 Å. There are two shorter (3.41 Å) and four longer (3.50 Å) La–In bond lengths. Ni is bonded in a 6-coordinate geometry to six La and three In atoms. There are a spread of Ni–In bond distances ranging from 3.01–3.30 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight La, one Ni, and one In atom. The In–In bond length is 3.06 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight La, one Ni, and one In atom. The In–In bond length is 3.18 Å. In the third In site, In is bonded to eight La and four equivalent Ni atoms to form face-sharing InLa8Ni4 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: 1314429
• Report Number(s): mp-974045
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-La-Ni
La11In9Ni4
crystal structure