Materials Data on CsV2SbO8 by Materials Project

CsSbV2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to thirteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.75 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of V–O bond distances ranging from 1.65–1.81 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six VO4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Sb–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one V5+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one V5+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one V5+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V5+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom.