Materials Data on V2NiO6 by Materials Project
NiV2O6 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Ni2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms.