Materials Data on ZnNi2O5 by Materials Project

Abstract

Ni2ZnO5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ni2ZnO5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.02 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are four shorter (1.97 Å) and one longer (2.03 Å) Ni–O bond lengths. Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni4+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one O2- atom. The O–O bond length is 1.33 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one O2- atom.