Materials Data on La2Al7Ni by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1652021· OSTI ID:1652021

La2NiAl7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.39 Å. There are a spread of La–Al bond distances ranging from 3.20–3.51 Å. In the second La site, La is bonded in a 8-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.36 Å. There are a spread of La–Al bond distances ranging from 3.22–3.46 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.38 Å. There are a spread of La–Al bond distances ranging from 3.21–3.46 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to two equivalent Ni and fourteen Al atoms. Both La–Ni bond lengths are 3.40 Å. There are a spread of La–Al bond distances ranging from 3.20–3.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to four La and five Al atoms. There are one shorter (2.36 Å) and four longer (2.40 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four La and five Al atoms. There are one shorter (2.35 Å) and four longer (2.40 Å) Ni–Al bond lengths. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four La and one Ni atom. In the second Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are one shorter (2.54 Å) and four longer (2.65 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a distorted single-bond geometry to four La, one Ni, and two Al atoms. The Al–Al bond length is 2.69 Å. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four La, one Ni, and two Al atoms. There are one shorter (2.65 Å) and one longer (2.69 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. The Al–Al bond length is 2.55 Å. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four La and one Ni atom. In the eighth Al site, Al is bonded in a 9-coordinate geometry to four La and five Al 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: 1652021
• Report Number(s): mp-1225981
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-La-Ni
La2Al7Ni
crystal structure