Materials Data on Nd5Co19 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1713607· OSTI ID:1713607

Co19Nd5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.91–3.27 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.21 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Nd and six equivalent Co atoms to form CoNd6Co6 cuboctahedra that share corners with twelve equivalent CoNd5Co7 cuboctahedra, edges with six equivalent CoNd6Co6 cuboctahedra, and faces with eighteen equivalent CoNd5Co7 cuboctahedra. All Co–Co bond lengths are 2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.43 Å) and three longer (2.49 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to five Nd and seven Co atoms to form distorted CoNd5Co7 cuboctahedra that share corners with seventeen CoNd6Co6 cuboctahedra, edges with eight CoNd5Co7 cuboctahedra, and faces with fourteen CoNd6Co6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.55 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to four Nd and eight Co atoms to form a mixture of corner, edge, and face-sharing CoNd4Co8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Co–Co 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: 1713607
• Report Number(s): mp-1191158
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Nd
Nd5Co19
crystal structure