Materials Data on PaNi3 by Materials Project

Abstract

PaNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded to twelve Ni atoms to form PaNi12 cuboctahedra that share corners with six equivalent PaNi12 cuboctahedra, corners with twelve NiPa4Ni8 cuboctahedra, edges with eighteen NiPa4Ni8 cuboctahedra, faces with eight equivalent PaNi12 cuboctahedra, and faces with twelve NiPa4Ni8 cuboctahedra. There are six shorter (2.64 Å) and six longer (2.84 Å) Pa–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pa and eight Ni atoms to form distorted NiPa4Ni8 cuboctahedra that share corners with four equivalent PaNi12 cuboctahedra, corners with fourteen NiPa4Ni8 cuboctahedra, edges with six equivalent PaNi12 cuboctahedra, edges with twelve NiPa4Ni8 cuboctahedra, faces with four equivalent PaNi12 cuboctahedra, and faces with sixteen NiPa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.77 Å. In the second Ni site, Ni is bonded to four equivalent Pa and eight Ni atoms to form distorted NiPa4Ni8 cuboctahedra that share corners with four equivalent PaNi12 cuboctahedra, corners with fourteen NiPa4Ni8 cuboctahedra, edges with six equivalent PaNi12 cuboctahedra, edges with twelve NiPa4Ni8 cuboctahedra, faces with four equivalent PaNi12 cuboctahedra, and faces with sixteen NiPa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.77 Å. In the third Ni site, Ni is bonded to four equivalent Pa and eight Ni atoms to form distorted NiPa4Ni8 cuboctahedra that share corners with four equivalent PaNi12 cuboctahedra, corners with fourteen NiPa4Ni8 cuboctahedra, edges with six equivalent PaNi12 cuboctahedra, edges with twelve NiPa4Ni8 cuboctahedra, faces with four equivalent PaNi12 cuboctahedra, and faces with sixteen NiPa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.77 Å.