Materials Data on CsNbV2O8 by Materials Project

Abstract

CsNbV2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.49 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.69 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Nb–O bond distances ranging from 1.96–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five VO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. There are four 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of V–O bond distances ranging from 1.66–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of V–O bond distances ranging from 1.66–1.79 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NbO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.64–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NbO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.64–1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Cs1+, one Nb5+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Nb5+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Cs1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Nb5+, and one V5+ atom.