Materials Data on NaV3H6(SO7)2 by Materials Project

Abstract

NaV3H6(SO7)2 crystallizes in the trigonal R-3m 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 (2.80 Å) and six longer (2.99 Å) Na–O bond lengths. V5+ is bonded to six O2- atoms to form 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 47°. There are four shorter (2.02 Å) and two longer (2.10 Å) V–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S3+ 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 (1.48 Å) and three longer (1.49 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 S3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one V5+, and one S3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent V5+, and one H1+ atom.