Materials Data on Nd2Ir7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1751340· OSTI ID:1751340

Nd2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.09–3.38 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. Both Ir–Ir bond lengths are 2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. In the seventh Ir site, Ir is bonded to five Nd and seven Ir atoms to form distorted IrNd5Ir7 cuboctahedra that share corners with seventeen IrNd6Ir6 cuboctahedra, edges with eight IrNd4Ir8 cuboctahedra, and faces with fourteen IrNd6Ir6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ir–Ir bond lengths.

• 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: 1751340
• Report Number(s): mp-1188750
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-Nd
Nd2Ir7
crystal structure