DOI: 10.17188/1296172
title: Materials Data on Na5V7O14 by Materials Project

description: Na5V7O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Na–O bond distances ranging from 2.37–2.50 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 four equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third 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 13–17°. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent V+3.29+ sites. In the first V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three NaO6 octahedra, edges with five NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the second V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the third V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fourth V+3.29+ site, V+3.29+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share corners with nine ONa2V3 square pyramids, edges with three equivalent ONa3V3 octahedra, and edges with five ONa2V3 square pyramids. In the second O2- site, O2- is bonded to three Na1+ and three V+3.29+ atoms to form ONa3V3 octahedra that share a cornercorner with one ONa3V3 octahedra, corners with five ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with eleven ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share a cornercorner with one ONa3V3 octahedra, corners with eight ONa2V3 square pyramids, edges with three equivalent ONa3V3 octahedra, and edges with five ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share a cornercorner with one ONa3V3 octahedra, corners with eight ONa2V3 square pyramids, edges with two equivalent ONa3V3 octahedra, and edges with six ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share corners with nine ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with seven ONa2V3 square pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and three V+3.29+ atoms to form distorted ONa2V3 square pyramids that share corners with two equivalent ONa3V3 octahedra, corners with seven ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with seven ONa2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V+3.29+ atoms to form ONa2V3 square pyramids that share a cornercorner with one ONa3V3 octahedra, corners with eight ONa2V3 square pyramids, an edgeedge with one ONa3V3 octahedra, and edges with seven ONa2V3 square pyramids. The corner-sharing octahedral tilt angles are 3°.