Materials Data on NdRh3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1310107· OSTI ID:1310107

NdRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Nd–Rh bond distances ranging from 3.07–3.36 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.08 Å) and twelve longer (3.44 Å) Nd–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Nd and seven Rh atoms to form a mixture of distorted edge, face, and corner-sharing RhNd5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–2.72 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Nd and six equivalent Rh atoms to form RhNd6Rh6 cuboctahedra that share corners with twelve equivalent RhNd5Rh7 cuboctahedra, edges with six equivalent RhNd6Rh6 cuboctahedra, and faces with eighteen equivalent RhNd5Rh7 cuboctahedra.

• 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: 1310107
• Report Number(s): mp-864699
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-Rh
NdRh3
crystal structure