Materials Data on NaV3(SO7)2 by Materials Project

Abstract

NaV3(SO7)2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent VO6 octahedra. There are six shorter (2.86 Å) and six longer (2.96 Å) Na–O bond lengths. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–O bond distances ranging from 1.70–2.09 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.43 Å) and three longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V5+ atoms.