Materials Data on Dy3Ni13B2 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1266650· OSTI ID:1266650

Dy3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–B bond lengths are 2.85 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiDy4Ni8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and nine Ni atoms. There are three shorter (2.47 Å) and three longer (2.85 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Dy, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni 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: 1266650
• Report Number(s): mp-542729
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Dy-Ni
Dy3Ni13B2
crystal structure