Materials Data on Y(NiO2)2 by Materials Project

Abstract

Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.13 Å) and three longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six NiO6 octahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Ni–O bond lengths. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYNi3 trigonal pyramids.