Materials Data on LaInNi5 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654708· OSTI ID:1654708

LaNi5In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Ni and two In atoms. There are six shorter (2.86 Å) and twelve longer (3.20 Å) La–Ni bond lengths. Both La–In bond lengths are 3.28 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Ni and six In atoms. There are six shorter (3.01 Å) and six longer (3.26 Å) La–Ni bond lengths. All La–In bond lengths are 3.32 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent La, three equivalent Ni, and four In atoms. All Ni–Ni bond lengths are 2.46 Å. There are one shorter (2.63 Å) and three longer (2.95 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. There are six shorter (2.48 Å) and three longer (2.86 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded to three La, seven Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiLa3In2Ni7 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.49 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.77 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–La bond lengths are 3.32 Å. There are a spread of In–Ni bond distances ranging from 2.63–2.95 Å. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. The In–La bond length is 3.28 Å. In the third In site, In is bonded in a 1-coordinate geometry to four La and ten Ni atoms. All In–Ni bond lengths are 2.77 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: 1654708
• Report Number(s): mp-1212410
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-La-Ni
LaInNi5
crystal structure