DOI: 10.17188/1298919
title: Materials Data on Li3V2S2(O4F3)2 by Materials Project

description: Li3V2S2(O4F3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted L-shaped geometry to one O2- and one F1- atom. The Li–O bond length is 1.93 Å. The Li–F bond length is 1.91 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There are one shorter (1.95 Å) and one longer (2.65 Å) Li–O bond lengths. There are one shorter (1.92 Å) and one longer (2.67 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.63 Å. There is one shorter (1.94 Å) and one longer (2.03 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (1.98 Å) and one longer (2.29 Å) Li–O bond lengths. There are one shorter (2.08 Å) and one longer (2.10 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.00 Å) and one longer (2.32 Å) Li–O bond lengths. There are one shorter (2.05 Å) and one longer (2.16 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to one O2- and two F1- atoms. The Li–O bond length is 1.94 Å. There is one shorter (1.90 Å) and one longer (2.02 Å) Li–F bond length. There are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ 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 50–53°. There are one shorter (1.97 Å) and one longer (2.05 Å) V–O bond lengths. There are a spread of V–F bond distances ranging from 1.89–2.04 Å. In the second V+3.50+ site, V+3.50+ 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 50–51°. There is one shorter (1.94 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.83–1.94 Å. In the third V+3.50+ site, V+3.50+ 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 50–53°. There is one shorter (1.94 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.83–1.95 Å. In the fourth V+3.50+ site, V+3.50+ 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 50–51°. There are one shorter (1.97 Å) and one longer (2.05 Å) V–O bond lengths. There are a spread of V–F bond distances ranging from 1.89–2.03 Å. There are four 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 45–54°. There are a spread of S–O bond distances ranging from 1.45–1.56 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 octahedra tilt angles range from 46–53°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the third 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 50–54°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the fourth 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 49–54°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+3.50+ and one S6+ atom. In the third O2- site, O2- is bonded in a 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 distorted single-bond geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V+3.50+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.50+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.50+ and one S6+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+3.50+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V+3.50+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V+3.50+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two V+3.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two V+3.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V+3.50+ atom.