Materials Data on La3Nd3Al22 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679824· OSTI ID:1679824

Nd3La3Al22 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.22–3.63 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.26–3.60 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Al atoms. There are a spread of Nd–Al bond distances ranging from 3.27–3.60 Å. There are three inequivalent La sites. In the first 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 3.23–3.63 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 3.23–3.63 Å. In the third 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 3.23–3.64 Å. There are twenty-two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.61–2.76 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.77 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.78 Å. In the fifth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four Nd and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are three shorter (2.65 Å) and one longer (2.78 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a 9-coordinate geometry to two equivalent Nd, two equivalent La, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.77 Å. In the ninth Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.09 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to two equivalent Nd, two La, and eight Al atoms to form distorted AlLa2Nd2Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLaNd3Al8 cuboctahedra, and faces with five AlLa2Nd2Al8 cuboctahedra. There are four shorter (2.84 Å) and two longer (3.10 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to three Nd, one La, and eight Al atoms to form distorted AlLaNd3Al8 cuboctahedra that share corners with four AlLa2Nd2Al8 cuboctahedra, an edgeedge with one AlLa2Nd2Al8 cuboctahedra, and faces with five AlLaNd3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.84–3.10 Å. In the thirteenth Al site, Al is bonded to four La and eight Al atoms to form distorted face-sharing AlLa4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.89–2.91 Å. In the fourteenth Al site, Al is bonded to two equivalent Nd, two equivalent La, and eight Al atoms to form distorted face-sharing AlLa2Nd2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.88–2.91 Å. In the fifteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the sixteenth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the seventeenth Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent La, and six Al atoms. In the eighteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the nineteenth Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twentieth Al site, Al is bonded in a 10-coordinate geometry to three Nd, one La, and six Al atoms. In the twenty-first Al site, Al is bonded in a 10-coordinate geometry to one Nd, three La, and six Al atoms. In the twenty-second Al site, Al is bonded in a 10-coordinate geometry to two Nd, two equivalent 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: 1679824
• Report Number(s): mp-1223083
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-La-Nd
La3Nd3Al22
crystal structure