Materials Data on Li2AgF4 by Materials Project

Abstract

Li2AgF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–83°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.08–2.40 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.09–2.40 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom.