Materials Data on Tb2Ni7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674537· OSTI ID:1674537

Ni7Tb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the third 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 2.82–3.08 Å. In the fourth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.46 Å. In the second Ni site, Ni is bonded to five Tb and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.49 Å. In the third Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb4Ni8 cuboctahedra, edges with ten NiTb4Ni8 cuboctahedra, and faces with ten NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.46 Å. In the fourth Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb4Ni8 cuboctahedra, edges with ten NiTb4Ni8 cuboctahedra, and faces with ten NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.46 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. In the seventh 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: 1674537
• Report Number(s): mp-1189379
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Tb
Tb2Ni7
crystal structure