Materials Data on Er3Ni7B2 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192370· OSTI ID:1192370

Er3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to one Er and twelve Ni atoms. The Er–Er bond length is 3.10 Å. There are a spread of Er–Ni bond distances ranging from 2.95–3.02 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Er, twelve equivalent Ni, and six B atoms. All Er–Ni bond lengths are 2.91 Å. All Er–B bond lengths are 2.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Er, one Ni, and two B atoms. The Ni–Ni bond length is 2.56 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six Er and six equivalent Ni atoms to form edge-sharing NiEr6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Er and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Er 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: 1192370
• Report Number(s): mp-17168
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Er-Ni
Er3Ni7B2
crystal structure