DOI: 10.17188/1293300
title: Materials Data on Li2VO2F by Materials Project

description: Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.50 Å. The Li–F bond length is 2.29 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are one shorter (2.22 Å) and one longer (2.26 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.21 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.90–2.61 Å. The Li–F bond length is 2.17 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with three VO5F octahedra, edges with three VO6 octahedra, and edges with nine LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.14–2.24 Å. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with five LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO6 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Li–O bond distances ranging from 1.88–2.42 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 2.25–2.32 Å. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with three LiO4F2 octahedra, corners with three VO4F2 octahedra, edges with three VO5F octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. The Li–O bond length is 2.16 Å. There are a spread of Li–F bond distances ranging from 1.92–2.41 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two LiO2F4 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. The V–F bond length is 2.19 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO2F4 octahedra, edges with six LiO2F4 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with six LiO4F2 octahedra, edges with four LiO2F4 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4F2 octahedra, edges with four LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of V–O bond distances ranging from 2.04–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, an edgeedge with one FLi6 octahedra, and edges with eleven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, edges with three FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with three OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with three OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with four OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with five OLi3V3 octahedra, and edges with five FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the second F1- site, F1- is bonded to six Li1+ atoms to form distorted FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi3V3 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with six OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with five OLi3V3 octahedra, edges with four OLi3V3 octahedra, and edges with eight FLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°.