Materials Data on LiV2S2(O4F3)2 by Materials Project

Abstract

LiV2S2(O4F3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 1.98–2.47 Å. There are one shorter (1.95 Å) and one longer (2.40 Å) Li–F bond lengths. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ 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 47–48°. There is one shorter (1.84 Å) and one longer (1.86 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–1.98 Å. In the second V+4.50+ site, V+4.50+ 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 47–48°. There is one shorter (1.93 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.00 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 44–50°. There are a spread of S–O bond distances ranging from 1.42–1.60 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 octahedra tilt angles range from 46–49°. There are a spread of S–O bond distances ranging from 1.43–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.50+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.50+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.50+ 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 single-bond geometry to one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one V+4.50+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+4.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms.