Materials Data on Al(Ni4Pt)3 by Materials Project

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

DOI:https://doi.org/10.17188/1680637· OSTI ID:1680637

Al(PtNi4)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight PtNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with five PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra. There are a spread of Pt–Ni bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with twelve PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with six PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra. All Pt–Ni bond lengths are 2.56 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pt2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to four equivalent Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with four equivalent PtNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Pt2 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Pt, eight Ni, and two equivalent Al atoms to form NiAl2Ni8Pt2 cuboctahedra that share corners with twelve NiAl2Ni8Pt2 cuboctahedra, edges with four equivalent PtNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent PtNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.53 Å. In the fifth Ni site, Ni is bonded to four Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve NiAl2Ni8Pt2 cuboctahedra, edges with eight PtNi12 cuboctahedra, edges with sixteen NiNi8Pt4 cuboctahedra, faces with four PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with two equivalent PtNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 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: 1680637
• Report Number(s): mp-1229119
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al(Ni4Pt)3
Al-Ni-Pt
crystal structure