Materials Data on LiV3OF11 by Materials Project

Abstract

LiV2OF7VF4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one LiV2OF7 sheet oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In the LiV2OF7 sheet, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.89–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There is one shorter (1.81 Å) and one longer (1.90 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.16 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the VF4 sheet, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.76–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.