Materials Data on CsVOF4 by Materials Project
CsVOF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- and nine F1- atoms. There are one shorter (3.45 Å) and two longer (3.73 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.11–3.61 Å. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There is one shorter (1.83 Å) and three longer (1.85 Å) V–F bond length. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one V5+ atom.