Materials Data on V3ZnO8 by Materials Project
V3ZnO8 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent VO6 octahedra and corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of V–O bond distances ranging from 1.72–1.82 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–O bond distances ranging from 1.68–2.16 Å. In the third V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.10 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one VO6 octahedra, corners with three equivalent VO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Zn–O bond distances ranging from 2.00–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two V+4.67+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+4.67+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.67+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one Zn2+ atom.