Materials Data on Nd3Al11 by Materials Project
Al11Nd3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to sixteen Al atoms to form distorted NdAl16 cuboctahedra that share corners with four equivalent AlNd4Al8 cuboctahedra, faces with two equivalent NdAl16 cuboctahedra, and faces with six AlNd4Al8 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.29–3.59 Å. In the second 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 3.20–3.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nd and eight Al atoms to form distorted AlNd4Al8 cuboctahedra that share corners with four equivalent NdAl16 cuboctahedra, faces with two equivalent NdAl16 cuboctahedra, and faces with six AlNd4Al8 cuboctahedra. There are four shorter (2.89 Å) and four longer (3.08 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Nd and eight Al atoms to form distorted AlNd4Al8 cuboctahedra that share corners with four equivalent AlNd4Al8 cuboctahedra, an edgeedge with one AlNd4Al8 cuboctahedra, faces with two equivalent NdAl16 cuboctahedra, and faces with five AlNd4Al8 cuboctahedra. There are two shorter (2.65 Å) and four longer (2.82 Å) Al–Al bond lengths. In the third 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 2.63–2.73 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four Nd 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:
- 1729982
- Report Number(s):
- mp-1104100
- Country of Publication:
- United States
- Language:
- English
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