Materials Data on Ni3Se4 by Materials Project

Abstract

Ni3Se4 is Hausmannite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four Se2- atoms to form corner-sharing NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–Se bond lengths are 2.32 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent NiSe4 tetrahedra and edges with six NiSe6 octahedra. All Ni–Se bond lengths are 2.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SeNi4 trigonal pyramids.