Materials Data on LaAlNi by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1697477· OSTI ID:1697477

LaNiAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to five Ni and six Al atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.17 Å. There are a spread of La–Al bond distances ranging from 3.23–3.36 Å. In the second La site, La is bonded in a 5-coordinate geometry to five Ni and four equivalent Al atoms. There are a spread of La–Ni bond distances ranging from 2.79–3.01 Å. There are two shorter (3.25 Å) and two longer (3.33 Å) La–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four La and five Al atoms. There are a spread of Ni–Al bond distances ranging from 2.53–2.59 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six La and three Al atoms. There are a spread of Ni–Al bond distances ranging from 2.72–2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to seven La, four Ni, and one Al atom. The Al–Al bond length is 2.79 Å. In the second Al site, Al is bonded to three equivalent La, four Ni, and one Al atom to form a mixture of distorted edge and face-sharing AlLa3AlNi4 tetrahedra.

• 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: 1697477
• Report Number(s): mp-1211364
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-La-Ni
LaAlNi
crystal structure