Materials Data on LiV6O7F5 by Materials Project

Abstract

LiV6O7F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. Both Li–O bond lengths are 1.87 Å. There are a spread of Li–F bond distances ranging from 1.84–2.59 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of V–O bond distances ranging from 1.95–2.06 Å. There are one shorter (2.16 Å) and one longer (2.28 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. There are one shorter (2.19 Å) and two longer (2.24 Å) V–F bond lengths. In the third V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. There are a spread of V–F bond distances ranging from 2.04–2.15 Å. In the fifth V3+ site, V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. There are one shorter (2.16 Å) and one longer (2.25 Å) V–F bond lengths. In the sixth V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. There are a spread of V–F bond distances ranging from 2.07–2.15 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three V3+ atoms.