Materials Data on TiCu2NiO4 by Materials Project

Abstract

TiNiCu2O4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.04 Å. Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.03 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.88 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCuNi3 trigonal pyramids. The O–Cu bond length is 1.80 Å. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Cu1+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCuNi3 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. The O–Cu bond length is 1.88 Å. In the third O2- site, O2- is bonded to three equivalent Ni2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OCuNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Cu1+ atom to form distorted OTi3Cu trigonal pyramids that share corners with ten OCuNi3 trigonal pyramids and edges with three equivalent OTi3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to three equivalent Ni2+ and one Cu1+ atom to form distorted OCuNi3 trigonal pyramids that share corners with ten OTi3Cu trigonal pyramids and edges with three equivalent OCuNi3 trigonal pyramids. All O–Ni bond lengths are 2.03 Å. The O–Cu bond length is 1.80 Å.