Materials Data on TlV(SO4)2 by Materials Project

VTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. V5+ is bonded to six equivalent O2- atoms to form distorted VO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All V–O bond lengths are 2.05 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent VO6 octahedra. There are six shorter (3.08 Å) and six longer (3.44 Å) Tl–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent VO6 octahedra and edges with three equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 32°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+, one Tl1+, and one S5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S5+ atom.