Materials Data on NaV3F10 by Materials Project
NaV3F10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent VF6 octahedra and edges with six VF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Na–F bond distances ranging from 2.13–2.86 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent VF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of V–F bond distances ranging from 1.97–1.99 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one NaF8 hexagonal bipyramid, corners with five VF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of V–F bond distances ranging from 1.86–2.02 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two V3+ atoms.