Materials Data on La5In11Ni6 by Materials Project

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

DOI:https://doi.org/10.17188/1730145· OSTI ID:1730145

La5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.88 Å) and two longer (3.27 Å) La–Ni bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.57 Å. In the second La site, La is bonded in a 10-coordinate geometry to eight equivalent Ni and ten In atoms. All La–Ni bond lengths are 3.28 Å. There are a spread of La–In bond distances ranging from 3.32–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three La, one Ni, and five In atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.86 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent La, one Ni, and five In atoms. The Ni–Ni bond length is 2.71 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.75 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five La, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.29 Å. In the second In site, In is bonded in a distorted water-like geometry to four La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.09 Å. In the third In site, In is bonded in a 12-coordinate geometry to four equivalent La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded to five La, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InLa5In2Ni5 cuboctahedra. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent La, four equivalent Ni, and four equivalent In atoms.

• 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: 1730145
• Report Number(s): mp-1192186
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-La-Ni
La5In11Ni6
crystal structure