Materials Data on TbNi3 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1665619· OSTI ID:1665619

TbNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.84–3.09 Å. In the second Tb site, Tb is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.86 Å) and twelve longer (3.18 Å) Tb–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tb and seven Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.52 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Ni atoms. In the third Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra.

• 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: 1665619
• Report Number(s): mp-1102054
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Tb
TbNi3
crystal structure