Materials Data on V3O2F5 by Materials Project
V3O2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing VO2F4 octahedra. Both V–O bond lengths are 1.94 Å. There are a spread of V–F bond distances ranging from 2.01–2.12 Å. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.96 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.99–2.14 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent V3+ atoms.