Materials Data on Cu2NiSnO4 by Materials Project

Abstract

NiCu2SnO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent NiO6 octahedra and edges with four equivalent SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two equivalent SnO6 octahedra and edges with four equivalent NiO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+, one Cu1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCuNi2Sn tetrahedra. In the second O2- site, O2- is bonded to one Ni2+, one Cu1+, and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCuNiSn2 tetrahedra.