Materials Data on Na5V3O12 by Materials Project

Abstract

Na5V3O12 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.89 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six VO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is two shorter (1.67 Å) and two longer (1.85 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six NaO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There are a spread of V–O bond distances ranging from 1.71–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three Na and one V atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na and two V atoms. In the third O site, O is bonded to three Na and one V atom to form distorted corner-sharing ONa3V tetrahedra. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Na and one V atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.