Materials Data on LiV2F7 by Materials Project
LiV2F7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.10 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing VF7 hexagonal pyramids. There are a spread of V–F bond distances ranging from 2.01–2.11 Å. In the second V3+ site, V3+ is bonded to seven F1- atoms to form a mixture of distorted edge and corner-sharing VF7 hexagonal pyramids. There are a spread of V–F bond distances ranging from 2.03–2.07 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms.