Materials Data on V3NiO6 by Materials Project

Abstract

V3NiO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are three shorter (1.96 Å) and three longer (2.06 Å) V–O bond lengths. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are three shorter (1.99 Å) and three longer (2.08 Å) V–O bond lengths. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.98 Å) and three longer (2.09 Å) V–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are three shorter (2.04 Å) and three longer (2.16 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OV3Ni trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.33+ and one Ni2+ atom.