Materials Data on La2In11Ni15 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1707100· OSTI ID:1707100

La2Ni15In11 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to five Ni and eleven In atoms. There are a spread of La–Ni bond distances ranging from 3.22–3.41 Å. There are a spread of La–In bond distances ranging from 3.36–3.60 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.79 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.84 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ni and six In atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.74 Å. There are a spread of Ni–In bond distances ranging from 2.65–2.84 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.75 Å. There are a spread of Ni–In bond distances ranging from 2.65–2.79 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. There are one shorter (2.50 Å) and two longer (2.71 Å) Ni–Ni bond lengths. There are a spread of Ni–In bond distances ranging from 2.70–2.95 Å. In the fifth Ni site, Ni is bonded in a cuboctahedral geometry to six Ni and six In atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths. There are two shorter (2.63 Å) and four longer (2.85 Å) Ni–In bond lengths. In the sixth Ni site, Ni is bonded in a cuboctahedral geometry to seven Ni and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.54 Å. There are a spread of Ni–In bond distances ranging from 2.77–2.89 Å. In the seventh Ni site, Ni is bonded in a 1-coordinate geometry to two equivalent La, six Ni, and five In atoms. Both Ni–Ni bond lengths are 2.64 Å. There are a spread of Ni–In bond distances ranging from 2.86–2.93 Å. In the eighth Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.78 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.79 Å. In the ninth Ni site, Ni is bonded in a 11-coordinate geometry to one La, six Ni, and four In atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ni–Ni bond lengths. There are one shorter (2.59 Å) and three longer (2.61 Å) Ni–In bond lengths. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.71 Å. In the eleventh Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. There are a spread of Ni–In bond distances ranging from 2.59–2.73 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to two equivalent La, eight Ni, and one In atom. The In–In bond length is 3.09 Å. In the second In site, In is bonded in a 6-coordinate geometry to two equivalent La, seven Ni, and two In atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. In the third In site, In is bonded in a 6-coordinate geometry to two equivalent La, eight Ni, and one In atom. The In–In bond length is 3.03 Å. In the fourth In site, In is bonded in a 6-coordinate geometry to two equivalent La, seven Ni, and two In atoms. There are one shorter (3.00 Å) and one longer (3.08 Å) In–In bond lengths. In the fifth In site, In is bonded in a 2-coordinate geometry to two equivalent La, seven Ni, and four In atoms. In the sixth In site, In is bonded in a 9-coordinate geometry to two equivalent La, six Ni, and five In atoms. The In–In bond length is 2.92 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to two equivalent La, six Ni, and five 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: 1707100
• Report Number(s): mp-1226684
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-La-Ni
La2In11Ni15
crystal structure