Materials Data on NbNi3(HC)2 by Materials Project

Abstract

NbNi3(CH)2 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb2+ is bonded to four equivalent C4- and two equivalent H1+ atoms to form NbH2C4 octahedra that share corners with two equivalent NiH2C4 octahedra, corners with four equivalent NbH2C4 octahedra, and edges with twelve NiH4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.14 Å. Both Nb–H bond lengths are 1.95 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to two equivalent C4- and four equivalent H1+ atoms to form NiH4C2 octahedra that share corners with six equivalent NiH4C2 octahedra, edges with four equivalent NbH2C4 octahedra, and edges with eight NiH4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both Ni–C bond lengths are 1.90 Å. All Ni–H bond lengths are 2.14 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent C4- and two equivalent H1+ atoms to form NiH2C4 octahedra that share corners with two equivalent NbH2C4 octahedra, corners with four equivalent NiH2C4 octahedra, edges with four equivalent NbH2C4 octahedra, and edges with eight equivalent NiH4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 2.14 Å. Both Ni–H bond lengths are 1.85 Å. C4- is bonded to two equivalent Nb2+ and four Ni+1.33+ atoms to form CNb2Ni4 octahedra that share corners with six equivalent CNb2Ni4 octahedra, edges with four equivalent CNb2Ni4 octahedra, and edges with eight equivalent HNbNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. H1+ is bonded to one Nb2+ and five Ni+1.33+ atoms to form HNbNi5 octahedra that share corners with six equivalent HNbNi5 octahedra, edges with four equivalent HNbNi5 octahedra, and edges with eight equivalent CNb2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.