Materials Data on La3Al11 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191956· OSTI ID:1191956

Al11La3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to sixteen Al atoms to form distorted LaAl16 cuboctahedra that share corners with four equivalent AlLa4Al8 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with six AlLa4Al8 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.31–3.65 Å. In the second La site, La is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of La–Al bond distances ranging from 3.25–3.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and eight Al atoms to form distorted AlLa4Al8 cuboctahedra that share corners with four equivalent LaAl16 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with six AlLa4Al8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.11 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four La and eight Al atoms to form distorted AlLa4Al8 cuboctahedra that share corners with four equivalent AlLa4Al8 cuboctahedra, an edgeedge with one AlLa4Al8 cuboctahedra, faces with two equivalent LaAl16 cuboctahedra, and faces with five AlLa4Al8 cuboctahedra. There are two shorter (2.67 Å) and four longer (2.87 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four La and five Al atoms. There are three shorter (2.67 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four La and six 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: 1191956
• Report Number(s): mp-16505
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-La
La3Al11
crystal structure