Materials Data on Hf(AlNi4)3 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1715315· OSTI ID:1715315

Hf(Ni4Al)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiHf2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with eight NiHf2Al2Ni8 cuboctahedra. There are four shorter (2.56 Å) and eight longer (2.62 Å) Hf–Ni bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Hf and eight Ni atoms. All Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiHf2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.56 Å. In the third 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 AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Hf, eight Ni, and two equivalent Al atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Hf, eight Ni, and two equivalent Al atoms to form distorted NiHf2Al2Ni8 cuboctahedra that share corners with twelve NiHf2Al2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty NiHf2Al2Ni8 cuboctahedra, a faceface with one HfNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six 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: 1715315
• Report Number(s): mp-1224506
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Hf-Ni
Hf(AlNi4)3
crystal structure