Materials Data on V3MoO6 by Materials Project
V3MoO6 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 MoO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are three shorter (2.04 Å) and three longer (2.09 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 MoO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are three shorter (2.03 Å) and three longer (2.13 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 MoO6 octahedra, corners with six equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are three shorter (2.02 Å) and three longer (2.14 Å) V–O bond lengths. Mo2+ is bonded to six O2- atoms to form MoO6 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 49–62°. There are three shorter (2.14 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three V+3.33+ and one Mo2+ atom to form a mixture of distorted edge and corner-sharing OV3Mo trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.33+ and one Mo2+ atom.