Materials Data on Na3V5O10 by Materials Project

Abstract

Na3V5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with three NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Na–O bond distances ranging from 2.39–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are two shorter (2.40 Å) and four longer (2.46 Å) Na–O bond lengths. There are three inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of V–O bond distances ranging from 1.94–2.07 Å. In the second V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.91–2.03 Å. In the third V+3.40+ site, V+3.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five NaO6 octahedra, edges with three NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three V+3.40+ atoms to form a mixture of distorted edge and corner-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three V+3.40+ atoms to form a mixture of edge and corner-sharing ONa2V3 square pyramids. In the third O2- site, O2- is bonded to two Na1+ and three V+3.40+ atoms to form a mixture of edge and corner-sharing ONa2V3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three V+3.40+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three V+3.40+ atoms to form a mixture of edge and corner-sharing ONa2V3 square pyramids.