Materials Data on CeNi4B by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1686474· OSTI ID:1686474

CeNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are four shorter (2.89 Å) and eight longer (2.90 Å) Ce–Ni bond lengths. There are four shorter (2.88 Å) and two longer (2.89 Å) Ce–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are six shorter (2.51 Å) and three longer (2.88 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Ce and six 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: 1686474
• Report Number(s): mp-1095459
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ce-Ni
CeNi4B
crystal structure