Materials Data on LiVSO4F3 by Materials Project

Abstract

LiVSO4F3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. There are one shorter (1.96 Å) and one longer (2.18 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and two F1- atoms. The Li–O bond length is 1.95 Å. There are one shorter (1.97 Å) and one longer (2.09 Å) Li–F bond lengths. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.91 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.81–1.97 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.91 Å) and one longer (2.01 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.81–1.97 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.46 Å) and two longer (1.53 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V4+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V4+ atoms.