Materials Data on LiAgF3 by Materials Project

Abstract

LiAgF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. In the second Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids.