Materials Data on Pr31Ni64 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1743128· OSTI ID:1743128

Pr31Ni64 is Frank-Kasper $$\mu$$ Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are fifteen inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.08 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.85–3.24 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.94–3.20 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.95–3.16 Å. In the fifth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.93–3.06 Å. In the sixth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.93–3.08 Å. In the seventh Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.92–3.09 Å. In the eighth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.04–3.07 Å. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.81–3.25 Å. In the tenth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.07 Å. In the eleventh Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (3.04 Å) and three longer (3.05 Å) Pr–Ni bond lengths. In the twelfth Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni atoms. There are six shorter (2.83 Å) and three longer (3.25 Å) Pr–Ni bond lengths. In the thirteenth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.03–3.08 Å. In the fourteenth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.02–3.06 Å. In the fifteenth Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (3.04 Å) and three longer (3.06 Å) Pr–Ni bond lengths. There are twenty inequivalent Ni sites. In the first Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. There are three shorter (2.57 Å) and three longer (2.59 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.58–2.60 Å. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to five Pr and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.77 Å. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to five Pr and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.78 Å. In the sixth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. There are two shorter (2.59 Å) and three longer (2.60 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded in a 11-coordinate geometry to five Pr and six Ni atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. In the ninth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.61 Å. In the tenth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.61 Å. In the eleventh Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. In the twelfth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.59–2.62 Å. In the thirteenth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. The Ni–Ni bond length is 2.62 Å. In the fourteenth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. The Ni–Ni bond length is 2.60 Å. In the fifteenth Ni site, Ni is bonded in a 12-coordinate geometry to four Pr and six Ni atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the sixteenth Ni site, Ni is bonded in a 12-coordinate geometry to five Pr and six Ni atoms. There are two shorter (2.56 Å) and one longer (2.60 Å) Ni–Ni bond lengths. In the seventeenth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. In the eighteenth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. In the nineteenth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å. In the twentieth Ni site, Ni is bonded to six Pr and six Ni atoms to form a mixture of face, edge, and corner-sharing NiPr6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å.

• 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: 1743128
• Report Number(s): mp-1222239
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Pr
Pr31Ni64
crystal structure