DOI: 10.17188/1306006
title: Materials Data on LiV2(OF)3 by Materials Project

description: LiV2(OF)3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. There are a spread of Li–F bond distances ranging from 2.02–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. There are a spread of Li–F bond distances ranging from 1.99–2.24 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. There are a spread of Li–F bond distances ranging from 2.02–2.34 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There is one shorter (1.71 Å) and two longer (1.99 Å) V–O bond length. There are two shorter (2.00 Å) and one longer (2.02 Å) V–F bond lengths. In the second V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of V–O bond distances ranging from 1.73–2.05 Å. There are a spread of V–F bond distances ranging from 1.99–2.14 Å. In the third V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of V–O bond distances ranging from 1.86–2.03 Å. There are a spread of V–F bond distances ranging from 1.98–2.07 Å. In the fourth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of V–O bond distances ranging from 1.72–2.03 Å. There are two shorter (2.02 Å) and one longer (2.12 Å) V–F bond lengths. In the fifth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. There are a spread of V–F bond distances ranging from 2.05–2.19 Å. In the sixth V4+ site, V4+ is bonded to three O2- and three F1- atoms to form corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of V–O bond distances ranging from 1.73–2.01 Å. There are a spread of V–F bond distances ranging from 1.98–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V4+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the fifth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V4+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V4+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms.