Materials Data on Gd2NiO4 by Materials Project

Abstract

Gd2NiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.77 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.18 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ and two equivalent Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing OGd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to five equivalent Gd3+ and one Ni2+ atom.