Materials Data on LiAg2F4 by Materials Project

Abstract

LiAg2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent AgF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent AgF4 tetrahedra, and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.12–2.48 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of Ag–F bond distances ranging from 2.32–2.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra. In the third F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra.