Materials Data on Th2Ni7 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1680923· OSTI ID:1680923

Th2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.82–3.26 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the seventh Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to five Th and seven Ni atoms to form distorted NiTh5Ni7 cuboctahedra that share corners with seventeen NiTh4Ni8 cuboctahedra, edges with eight NiTh4Ni8 cuboctahedra, and faces with fourteen NiTh5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. In the third Ni site, Ni is bonded to four Th and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTh4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. All Ni–Ni bond lengths are 2.87 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. In the seventh Ni site, Ni is bonded to six equivalent Th and six equivalent Ni atoms to form NiTh6Ni6 cuboctahedra that share corners with twelve equivalent NiTh5Ni7 cuboctahedra, edges with six equivalent NiTh6Ni6 cuboctahedra, and faces with eighteen equivalent NiTh5Ni7 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: 1680923
• Report Number(s): mp-1189920
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Th
Th2Ni7
crystal structure