Materials Data on NaV2O4F by Materials Project
NaV2O4F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. Both Na–F bond lengths are 2.61 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three VO4F trigonal bipyramids and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–1.96 Å. The V–F bond length is 1.87 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V4+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one V4+ atom.